5-methyl-N-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide

C17H14N4O3 — CID 832949

IUPAC5-methyl-N-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1
InChIInChI=1S/C17H14N4O3/c1-12-16(11-18-20(12)14-7-3-2-4-8-14)17(22)19-13-6-5-9-15(10-13)21(23)24/h2-11H,1H3,(H,19,22)
InChIKeyMPEZDYPJNPJYCX-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.34
Rot. Bonds4

About 5-methyl-N-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide

5-methyl-N-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 832949) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 5-methyl-N-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID832949
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name5-methyl-N-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1
InChIInChI=1S/C17H14N4O3/c1-12-16(11-18-20(12)14-7-3-2-4-8-14)17(22)19-13-6-5-9-15(10-13)21(23)24/h2-11H,1H3,(H,19,22)
InChIKeyMPEZDYPJNPJYCX-UHFFFAOYSA-N
XLogP3.34
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-methyl-N-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-methyl-N-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide (CID 832949) is 5-methyl-N-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1.
What is the InChIKey of 5-methyl-N-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is MPEZDYPJNPJYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-12-16(11-18-20(12)14-7-3-2-4-8-14)17(22)19-13-6-5-9-15(10-13)21(23)24/h2-11H,1H3,(H,19,22).
What are the key properties of 5-methyl-N-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
5-methyl-N-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 322.32 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 832949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).