1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-hexylpyrazole-5-carboxamide

C24H28ClN3O3 — CID 3931735

IUPAC1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-hexylpyrazole-5-carboxamide
SMILESCCCCCCNC(=O)c1cc(-c2ccc(OC)cc2OC)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C24H28ClN3O3/c1-4-5-6-7-14-26-24(29)22-16-21(20-13-12-19(30-2)15-23(20)31-3)27-28(22)18-10-8-17(25)9-11-18/h8-13,15-16H,4-7,14H2,1-3H3,(H,26,29)
InChIKeyATZRXUKFGBXQJJ-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.52
Rot. Bonds10

About 1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-hexylpyrazole-5-carboxamide

1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-hexylpyrazole-5-carboxamide (PubChem CID 3931735) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-hexylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-hexylpyrazole-5-carboxamide
PubChem CID3931735
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-hexylpyrazole-5-carboxamide
SMILESCCCCCCNC(=O)c1cc(-c2ccc(OC)cc2OC)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C24H28ClN3O3/c1-4-5-6-7-14-26-24(29)22-16-21(20-13-12-19(30-2)15-23(20)31-3)27-28(22)18-10-8-17(25)9-11-18/h8-13,15-16H,4-7,14H2,1-3H3,(H,26,29)
InChIKeyATZRXUKFGBXQJJ-UHFFFAOYSA-N
XLogP5.52
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-hexylpyrazole-5-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-hexylpyrazole-5-carboxamide (CID 3931735) is 1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-hexylpyrazole-5-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-hexylpyrazole-5-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-hexylpyrazole-5-carboxamide is CCCCCCNC(=O)c1cc(-c2ccc(OC)cc2OC)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-hexylpyrazole-5-carboxamide?
The InChIKey is ATZRXUKFGBXQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-4-5-6-7-14-26-24(29)22-16-21(20-13-12-19(30-2)15-23(20)31-3)27-28(22)18-10-8-17(25)9-11-18/h8-13,15-16H,4-7,14H2,1-3H3,(H,26,29).
What are the key properties of 1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-hexylpyrazole-5-carboxamide?
1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-hexylpyrazole-5-carboxamide has a molecular weight of 441.96 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-hexylpyrazole-5-carboxamide is sourced from PubChem (CID 3931735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).