Geometry & MOs

Info

ID:	425026
PubChem CID:	135124903
Reduced:	ClO2N5C19H20 (1)
Stoich.:	AB2C5D19E20 (1)
Weight, g/mol:	385.130553
ΔH_f, kcal/mol:	36.07
Dipole, Da:	9.06
IP(EA), eV:	-9.6(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(1-chloroethyl)phenyl]-3-methyl-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CC(C1=CC(=CC=C1)N2C(=C(C=N2)C(=O)OC)[C@@H]3C[C@H]3C4=CN(N=N4)C)Cl

DOS

IR

Vibrations