N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide

C21H20N6O3 — CID 55939663

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H20N6O3/c1-13(2)19(20-22-16-8-3-4-9-17(16)23-20)24-21(28)18-10-11-26(25-18)14-6-5-7-15(12-14)27(29)30/h3-13,19H,1-2H3,(H,22,23)(H,24,28)/t19-/m0/s1
InChIKeyGWCMXEYABFRPJS-IBGZPJMESA-N
MW404.43 g/mol
LogP3.78
Rot. Bonds6

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 55939663) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
PubChem CID55939663
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H20N6O3/c1-13(2)19(20-22-16-8-3-4-9-17(16)23-20)24-21(28)18-10-11-26(25-18)14-6-5-7-15(12-14)27(29)30/h3-13,19H,1-2H3,(H,22,23)(H,24,28)/t19-/m0/s1
InChIKeyGWCMXEYABFRPJS-IBGZPJMESA-N
XLogP3.78
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.78
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

3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119170073
4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 120703063
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 112820972
N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 119590853
N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55667928
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(tetrazol-1-yl)benzamide
CID 94058833
N-(2-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38484159
2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119199289
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 9120351
N-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424
1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 78868758
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-indol-1-ylacetamide
CID 86207491

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide (CID 55939663) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide is CC(C)[C@H](NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is GWCMXEYABFRPJS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N6O3/c1-13(2)19(20-22-16-8-3-4-9-17(16)23-20)24-21(28)18-10-11-26(25-18)14-6-5-7-15(12-14)27(29)30/h3-13,19H,1-2H3,(H,22,23)(H,24,28)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 55939663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).