N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide

C17H13FN4O3 — CID 38417021

IUPACN-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)cc1F
InChIInChI=1S/C17H13FN4O3/c1-11-5-6-12(9-15(11)18)19-17(23)16-7-8-21(20-16)13-3-2-4-14(10-13)22(24)25/h2-10H,1H3,(H,19,23)
InChIKeyULKPEGCQEVFFNX-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.48
Rot. Bonds4

About N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide

N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 38417021) has the molecular formula C17H13FN4O3 and a molecular weight of 340.31 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
PubChem CID38417021
Molecular FormulaC17H13FN4O3
Molecular Weight340.31 g/mol
Exact Mass340.10
IUPAC NameN-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)cc1F
InChIInChI=1S/C17H13FN4O3/c1-11-5-6-12(9-15(11)18)19-17(23)16-7-8-21(20-16)13-3-2-4-14(10-13)22(24)25/h2-10H,1H3,(H,19,23)
InChIKeyULKPEGCQEVFFNX-UHFFFAOYSA-N
XLogP3.48
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.48
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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Related Compounds

N-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 46467564
1-(3-nitrophenyl)-N-[3-(propylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 46485583
N-(3-ethynylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38482435
1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)pyrazole-3-carboxamide
CID 46437483
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55668470
N-(2-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38484159
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38485431
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55683683
N-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55952742
N-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424
3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119170073
N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55890839

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide (CID 38417021) is N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide is Cc1ccc(NC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is ULKPEGCQEVFFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3/c1-11-5-6-12(9-15(11)18)19-17(23)16-7-8-21(20-16)13-3-2-4-14(10-13)22(24)25/h2-10H,1H3,(H,19,23).
What are the key properties of N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide?
N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 340.31 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 38417021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).