1-[(4-nitropyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide

C14H12N6O3 — CID 164613290

IUPAC1-[(4-nitropyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C14H12N6O3/c21-14(16-11-4-2-1-3-5-11)13-6-7-18(17-13)10-19-9-12(8-15-19)20(22)23/h1-9H,10H2,(H,16,21)
InChIKeyOOSBANBWSCPSDK-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.75
Rot. Bonds5

About 1-[(4-nitropyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide

1-[(4-nitropyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide (PubChem CID 164613290) has the molecular formula C14H12N6O3 and a molecular weight of 312.29 g/mol. Its IUPAC name is 1-[(4-nitropyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-nitropyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide
PubChem CID164613290
Molecular FormulaC14H12N6O3
Molecular Weight312.29 g/mol
Exact Mass312.10
IUPAC Name1-[(4-nitropyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C14H12N6O3/c21-14(16-11-4-2-1-3-5-11)13-6-7-18(17-13)10-19-9-12(8-15-19)20(22)23/h1-9H,10H2,(H,16,21)
InChIKeyOOSBANBWSCPSDK-UHFFFAOYSA-N
XLogP1.75
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-nitropyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide?
The IUPAC name of 1-[(4-nitropyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide (CID 164613290) is 1-[(4-nitropyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-nitropyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-nitropyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide is O=C(Nc1ccccc1)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1.
What is the InChIKey of 1-[(4-nitropyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide?
The InChIKey is OOSBANBWSCPSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O3/c21-14(16-11-4-2-1-3-5-11)13-6-7-18(17-13)10-19-9-12(8-15-19)20(22)23/h1-9H,10H2,(H,16,21).
What are the key properties of 1-[(4-nitropyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide?
1-[(4-nitropyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide has a molecular weight of 312.29 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitropyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 164613290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).