N-[4-(1H-benzimidazol-2-yl)phenyl]-1-methyl-4-nitropyrazole-5-carboxamide

C18H14N6O3 — CID 3147216

IUPACN-[4-(1H-benzimidazol-2-yl)phenyl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C18H14N6O3/c1-23-16(15(10-19-23)24(26)27)18(25)20-12-8-6-11(7-9-12)17-21-13-4-2-3-5-14(13)22-17/h2-10H,1H3,(H,20,25)(H,21,22)
InChIKeyVMHHZDBQXJXGAX-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.12
Rot. Bonds4

About N-[4-(1H-benzimidazol-2-yl)phenyl]-1-methyl-4-nitropyrazole-5-carboxamide

N-[4-(1H-benzimidazol-2-yl)phenyl]-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 3147216) has the molecular formula C18H14N6O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)phenyl]-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-yl)phenyl]-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID3147216
Molecular FormulaC18H14N6O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC NameN-[4-(1H-benzimidazol-2-yl)phenyl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C18H14N6O3/c1-23-16(15(10-19-23)24(26)27)18(25)20-12-8-6-11(7-9-12)17-21-13-4-2-3-5-14(13)22-17/h2-10H,1H3,(H,20,25)(H,21,22)
InChIKeyVMHHZDBQXJXGAX-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 N-[4-(1H-benzimidazol-2-yl)phenyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-1-methyl-4-nitropyrazole-5-carboxamide (CID 3147216) is N-[4-(1H-benzimidazol-2-yl)phenyl]-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-yl)phenyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)phenyl]-1-methyl-4-nitropyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[4-(1H-benzimidazol-2-yl)phenyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is VMHHZDBQXJXGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3/c1-23-16(15(10-19-23)24(26)27)18(25)20-12-8-6-11(7-9-12)17-21-13-4-2-3-5-14(13)22-17/h2-10H,1H3,(H,20,25)(H,21,22).
What are the key properties of N-[4-(1H-benzimidazol-2-yl)phenyl]-1-methyl-4-nitropyrazole-5-carboxamide?
N-[4-(1H-benzimidazol-2-yl)phenyl]-1-methyl-4-nitropyrazole-5-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 N-[4-(1H-benzimidazol-2-yl)phenyl]-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 3147216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).