N-cyclohexyl-3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide

C24H26N4O3 — CID 3993041

IUPACN-cyclohexyl-3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC3CCCCC3)n(-c3cccc([N+](=O)[O-])c3)n2)cc1C
InChIInChI=1S/C24H26N4O3/c1-16-11-12-18(13-17(16)2)22-15-23(24(29)25-19-7-4-3-5-8-19)27(26-22)20-9-6-10-21(14-20)28(30)31/h6,9-15,19H,3-5,7-8H2,1-2H3,(H,25,29)
InChIKeyNKPSETRDEPMTMW-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.13
Rot. Bonds5

About N-cyclohexyl-3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide

N-cyclohexyl-3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 3993041) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-cyclohexyl-3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
PubChem CID3993041
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-cyclohexyl-3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC3CCCCC3)n(-c3cccc([N+](=O)[O-])c3)n2)cc1C
InChIInChI=1S/C24H26N4O3/c1-16-11-12-18(13-17(16)2)22-15-23(24(29)25-19-7-4-3-5-8-19)27(26-22)20-9-6-10-21(14-20)28(30)31/h6,9-15,19H,3-5,7-8H2,1-2H3,(H,25,29)
InChIKeyNKPSETRDEPMTMW-UHFFFAOYSA-N
XLogP5.13
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.13
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-cyclohexyl-3-(furan-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 1053894
N,3-bis(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 4264270
3-(3,4-dimethylphenyl)-N-(4-methylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3541838
3-(3,4-dimethylphenyl)-N-ethoxy-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3893461
N-cyclohexyl-1-(2,4-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 4292029
1-(4-chlorophenyl)-N-cyclopropyl-3-(3,4-dimethylphenyl)pyrazole-5-carboxamide
CID 4025891
3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 42758402
N-cyclohexyl-1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide
CID 4266674
N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 42759024
[3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 3635138
[3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
CID 5030798
N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3911082

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of N-cyclohexyl-3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide (CID 3993041) is N-cyclohexyl-3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-cyclohexyl-3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-cyclohexyl-3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)NC3CCCCC3)n(-c3cccc([N+](=O)[O-])c3)n2)cc1C.
What is the InChIKey of N-cyclohexyl-3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is NKPSETRDEPMTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-16-11-12-18(13-17(16)2)22-15-23(24(29)25-19-7-4-3-5-8-19)27(26-22)20-9-6-10-21(14-20)28(30)31/h6,9-15,19H,3-5,7-8H2,1-2H3,(H,25,29).
What are the key properties of N-cyclohexyl-3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide?
N-cyclohexyl-3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 3993041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).