3-(2-fluorophenyl)-N-(3-methylbutyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide

C21H21FN4O3 — CID 42759122

IUPAC3-(2-fluorophenyl)-N-(3-methylbutyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCC(C)CCNC(=O)c1cc(-c2ccccc2F)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21FN4O3/c1-14(2)11-12-23-21(27)20-13-19(17-5-3-4-6-18(17)22)24-25(20)15-7-9-16(10-8-15)26(28)29/h3-10,13-14H,11-12H2,1-2H3,(H,23,27)
InChIKeyQTLMEDUQWGXGIT-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.36
Rot. Bonds7

About 3-(2-fluorophenyl)-N-(3-methylbutyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide

3-(2-fluorophenyl)-N-(3-methylbutyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 42759122) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-N-(3-methylbutyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-N-(3-methylbutyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
PubChem CID42759122
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name3-(2-fluorophenyl)-N-(3-methylbutyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCC(C)CCNC(=O)c1cc(-c2ccccc2F)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21FN4O3/c1-14(2)11-12-23-21(27)20-13-19(17-5-3-4-6-18(17)22)24-25(20)15-7-9-16(10-8-15)26(28)29/h3-10,13-14H,11-12H2,1-2H3,(H,23,27)
InChIKeyQTLMEDUQWGXGIT-UHFFFAOYSA-N
XLogP4.36
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.36
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-butyl-3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3372471
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(3-methylbutyl)pyrazole-5-carboxamide
CID 4587400
1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42662908
3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
CID 4310575
3-(3,4-dimethylphenyl)-N-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3989832
3-(2-fluorophenyl)-N-pentyl-1-phenylpyrazole-5-carboxamide
CID 4218340
[3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3687460
N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
CID 7397683
3-(2-fluorophenyl)-N-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 4222475
3-(2-chlorophenyl)-1-(3-nitrophenyl)-N-propylpyrazole-5-carboxamide
CID 3517537
ethyl 1-[3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 5126084
1-(4-chlorophenyl)-N-(3-methylbutyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 3468466

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-N-(3-methylbutyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(2-fluorophenyl)-N-(3-methylbutyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide (CID 42759122) is 3-(2-fluorophenyl)-N-(3-methylbutyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-fluorophenyl)-N-(3-methylbutyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-fluorophenyl)-N-(3-methylbutyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide is CC(C)CCNC(=O)c1cc(-c2ccccc2F)nn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(2-fluorophenyl)-N-(3-methylbutyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is QTLMEDUQWGXGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-14(2)11-12-23-21(27)20-13-19(17-5-3-4-6-18(17)22)24-25(20)15-7-9-16(10-8-15)26(28)29/h3-10,13-14H,11-12H2,1-2H3,(H,23,27).
What are the key properties of 3-(2-fluorophenyl)-N-(3-methylbutyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide?
3-(2-fluorophenyl)-N-(3-methylbutyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-N-(3-methylbutyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 42759122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).