N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide

C14H12N6O3 — CID 135706854

IUPACN-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1cnn(Cc2ccccc2)c1)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C14H12N6O3/c21-14(12-6-13(18-17-12)20(22)23)16-11-7-15-19(9-11)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,16,21)(H,17,18)
InChIKeyWNTQVEFQSZWFKO-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.82
Rot. Bonds5

About N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide

N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135706854) has the molecular formula C14H12N6O3 and a molecular weight of 312.29 g/mol. Its IUPAC name is N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135706854
Molecular FormulaC14H12N6O3
Molecular Weight312.29 g/mol
Exact Mass312.10
IUPAC NameN-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1cnn(Cc2ccccc2)c1)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C14H12N6O3/c21-14(12-6-13(18-17-12)20(22)23)16-11-7-15-19(9-11)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,16,21)(H,17,18)
InChIKeyWNTQVEFQSZWFKO-UHFFFAOYSA-N
XLogP1.82
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.82
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'}

Analyze N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19395735
5-nitro-N-[1-(1-phenylpyrazol-4-yl)pyrazol-4-yl]-1H-pyrazole-3-carboxamide
CID 135689125
N-(1-benzylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135770931
N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
CID 19397600
N-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide
CID 55981986
N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 60552891
N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19336158
N-(1-benzylpyrazol-4-yl)-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19397544
3,5-diacetamido-N-(1-benzylpyrazol-4-yl)benzamide
CID 60552582
3-[3-[(1-benzylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506527
3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19511058
N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
CID 19514082

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide (CID 135706854) is N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide is O=C(Nc1cnn(Cc2ccccc2)c1)c1cc([N+](=O)[O-])[nH]n1.
What is the InChIKey of N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is WNTQVEFQSZWFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O3/c21-14(12-6-13(18-17-12)20(22)23)16-11-7-15-19(9-11)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,16,21)(H,17,18).
What are the key properties of N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide?
N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 312.29 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135706854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).