N-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide

C20H19ClN4O3 — CID 3943939

IUPACN-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCCC(C)NC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccccc1Cl
InChIInChI=1S/C20H19ClN4O3/c1-3-13(2)22-20(26)19-12-17(14-8-10-15(11-9-14)25(27)28)23-24(19)18-7-5-4-6-16(18)21/h4-13H,3H2,1-2H3,(H,22,26)
InChIKeyNNTBSOUBDJTMBT-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.63
Rot. Bonds6

About N-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide

N-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 3943939) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is N-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
PubChem CID3943939
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC NameN-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCCC(C)NC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccccc1Cl
InChIInChI=1S/C20H19ClN4O3/c1-3-13(2)22-20(26)19-12-17(14-8-10-15(11-9-14)25(27)28)23-24(19)18-7-5-4-6-16(18)21/h4-13H,3H2,1-2H3,(H,22,26)
InChIKeyNNTBSOUBDJTMBT-UHFFFAOYSA-N
XLogP4.63
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.63
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-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 1053631
N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazole-5-carboxamide
CID 7218983
N-butan-2-yl-1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3294656
N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 7249045
1-(2-chlorophenyl)-3-(4-nitrophenyl)-N,N-dipropylpyrazole-5-carboxamide
CID 4010733
N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide
CID 7271587
N-[(2R)-butan-2-yl]-3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 7417753
[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1053641
N-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3315348
N-[(2S)-butan-2-yl]-1-(2,4-dimethylphenyl)-3-phenylpyrazole-5-carboxamide
CID 812204
1-(2-chlorophenyl)-N-(3-methylbutyl)-3-phenylpyrazole-5-carboxamide
CID 3565109
N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
CID 7397683

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of N-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide (CID 3943939) is N-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide is CCC(C)NC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccccc1Cl.
What is the InChIKey of N-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is NNTBSOUBDJTMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-3-13(2)22-20(26)19-12-17(14-8-10-15(11-9-14)25(27)28)23-24(19)18-7-5-4-6-16(18)21/h4-13H,3H2,1-2H3,(H,22,26).
What are the key properties of N-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?
N-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 398.85 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 3943939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).