Geometry & MOs

Info

ID:	424635
PubChem CID:	135123412
Reduced:	SN5O5C31H39 (1)
Stoich.:	AB5C5D31E39 (1)
Weight, g/mol:	197.116427
ΔH_f, kcal/mol:	-114.16
Dipole, Da:	3.46
IP(EA), eV:	-8.45(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-(aminomethyl)-1H-pyrazol-5-yl]butanoate

Drug info:

PubChemData

Smile

CCC1CN(S(C2=C(O1)N=CC=C2)(O)O)CC3=C(C=CC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)O)C

DOS

IR

Vibrations