1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-3-carboxamide

C18H14N6O3 — CID 3147229

IUPAC1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3nc(-c4ccccc4)[nH]c3c2)n1
InChIInChI=1S/C18H14N6O3/c1-23-10-15(24(26)27)16(22-23)18(25)19-12-7-8-13-14(9-12)21-17(20-13)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,25)(H,20,21)
InChIKeyAAABHMIRDIOYOK-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.12
Rot. Bonds4

About 1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-3-carboxamide

1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-3-carboxamide (PubChem CID 3147229) has the molecular formula C18H14N6O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-3-carboxamide
PubChem CID3147229
Molecular FormulaC18H14N6O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC Name1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3nc(-c4ccccc4)[nH]c3c2)n1
InChIInChI=1S/C18H14N6O3/c1-23-10-15(24(26)27)16(22-23)18(25)19-12-7-8-13-14(9-12)21-17(20-13)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,25)(H,20,21)
InChIKeyAAABHMIRDIOYOK-UHFFFAOYSA-N
XLogP3.12
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-3-carboxamide (CID 3147229) is 1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3nc(-c4ccccc4)[nH]c3c2)n1.
What is the InChIKey of 1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-3-carboxamide?
The InChIKey is AAABHMIRDIOYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3/c1-23-10-15(24(26)27)16(22-23)18(25)19-12-7-8-13-14(9-12)21-17(20-13)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,25)(H,20,21).
What are the key properties of 1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-3-carboxamide?
1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-3-carboxamide has a molecular weight of 362.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 3147229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).