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

C20H19FN4O3 — CID 3911082

IUPACN-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
SMILESCCCCNC(=O)c1cc(-c2ccc(F)cc2)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19FN4O3/c1-2-3-11-22-20(26)19-13-18(14-7-9-15(21)10-8-14)23-24(19)16-5-4-6-17(12-16)25(27)28/h4-10,12-13H,2-3,11H2,1H3,(H,22,26)
InChIKeyDZQWHQRTTJQPBD-UHFFFAOYSA-N
MW382.40 g/mol
LogP4.12
Rot. Bonds7

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

N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 3911082) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
PubChem CID3911082
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC NameN-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
SMILESCCCCNC(=O)c1cc(-c2ccc(F)cc2)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19FN4O3/c1-2-3-11-22-20(26)19-13-18(14-7-9-15(21)10-8-14)23-24(19)16-5-4-6-17(12-16)25(27)28/h4-10,12-13H,2-3,11H2,1H3,(H,22,26)
InChIKeyDZQWHQRTTJQPBD-UHFFFAOYSA-N
XLogP4.12
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hexyl-1-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 3650127
N-butyl-3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3372471
3-(2-chlorophenyl)-1-(3-nitrophenyl)-N-propylpyrazole-5-carboxamide
CID 3517537
(4-ethylpiperazin-1-yl)-[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone
CID 42758535
1-(3-nitrophenyl)-N-propyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42762114
N-(3,3-diphenylpropyl)-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 4010497
3-(3,4-dimethylphenyl)-N-ethoxy-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3893461
N-butyl-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide
CID 4005043
1-(3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methoxyethyl)pyrazole-5-carboxamide
CID 3945294
3-(2-fluorophenyl)-N-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 4222475
N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 7417753
2-[[1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]amino]ethyl-dimethylazanium
CID 7231781

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide (CID 3911082) is N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide is CCCCNC(=O)c1cc(-c2ccc(F)cc2)nn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is DZQWHQRTTJQPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-2-3-11-22-20(26)19-13-18(14-7-9-15(21)10-8-14)23-24(19)16-5-4-6-17(12-16)25(27)28/h4-10,12-13H,2-3,11H2,1H3,(H,22,26).
What are the key properties of N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 382.40 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 3911082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).