N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride

C16H22ClN5O3 — CID 119570628

IUPACN-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1.Cl
InChIInChI=1S/C16H21N5O3.ClH/c1-3-16(4-2,11-17)18-15(22)14-8-9-20(19-14)12-6-5-7-13(10-12)21(23)24;/h5-10H,3-4,11,17H2,1-2H3,(H,18,22);1H
InChIKeyJIEPXMGVJPQDRS-UHFFFAOYSA-N
MW367.84 g/mol
LogP2.45
Rot. Bonds7

About N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride (PubChem CID 119570628) has the molecular formula C16H22ClN5O3 and a molecular weight of 367.84 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
PubChem CID119570628
Molecular FormulaC16H22ClN5O3
Molecular Weight367.84 g/mol
Exact Mass367.14
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1.Cl
InChIInChI=1S/C16H21N5O3.ClH/c1-3-16(4-2,11-17)18-15(22)14-8-9-20(19-14)12-6-5-7-13(10-12)21(23)24;/h5-10H,3-4,11,17H2,1-2H3,(H,18,22);1H
InChIKeyJIEPXMGVJPQDRS-UHFFFAOYSA-N
XLogP2.45
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119199289
2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 119192092
N-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424
N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 119590853
1-(3-nitrophenyl)-N-[(1R,2S)-2-propylcyclopropyl]pyrazole-3-carboxamide
CID 95990411
3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119170073
3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
CID 75415552
1-(3-nitrophenyl)-N-[3-(propylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 46485583
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55667115
N-(2-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38484159
N-methyl-1-(3-nitrophenyl)-N-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide
CID 86833648
4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 120703063

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride (CID 119570628) is N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride is CCC(CC)(CN)NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride?
The InChIKey is JIEPXMGVJPQDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3.ClH/c1-3-16(4-2,11-17)18-15(22)14-8-9-20(19-14)12-6-5-7-13(10-12)21(23)24;/h5-10H,3-4,11,17H2,1-2H3,(H,18,22);1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride has a molecular weight of 367.84 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119570628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).