1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide

C20H21Cl2N3OS — CID 4537760

IUPAC1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCCCCCCNC(=O)c1cc(-c2cccs2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2N3OS/c1-2-3-4-5-10-23-20(26)18-13-17(19-7-6-11-27-19)24-25(18)14-8-9-15(21)16(22)12-14/h6-9,11-13H,2-5,10H2,1H3,(H,23,26)
InChIKeyAYNLQZMVXCHJSA-UHFFFAOYSA-N
MW422.38 g/mol
LogP6.22
Rot. Bonds8

About 1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide

1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide (PubChem CID 4537760) has the molecular formula C20H21Cl2N3OS and a molecular weight of 422.38 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide
PubChem CID4537760
Molecular FormulaC20H21Cl2N3OS
Molecular Weight422.38 g/mol
Exact Mass421.08
IUPAC Name1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCCCCCCNC(=O)c1cc(-c2cccs2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2N3OS/c1-2-3-4-5-10-23-20(26)18-13-17(19-7-6-11-27-19)24-25(18)14-8-9-15(21)16(22)12-14/h6-9,11-13H,2-5,10H2,1H3,(H,23,26)
InChIKeyAYNLQZMVXCHJSA-UHFFFAOYSA-N
XLogP6.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.38
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]amino]ethyl-dimethylazanium
CID 7201673
N-butyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 3514814
N-hexyl-1-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 3650127
N-butyl-1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4212404
1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)-N-pentylpyrazole-5-carboxamide
CID 3517534
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42761828
1-(4-chlorophenyl)-N-(3-methylbutyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 3468466
1-(3-chlorophenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7218444
1-(3,4-dichlorophenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 42662978
1-(3-nitrophenyl)-N-propyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42762114
N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4541303
1-(4-chlorophenyl)-N-ethoxy-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42761829

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide (CID 4537760) is 1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide is CCCCCCNC(=O)c1cc(-c2cccs2)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The InChIKey is AYNLQZMVXCHJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3OS/c1-2-3-4-5-10-23-20(26)18-13-17(19-7-6-11-27-19)24-25(18)14-8-9-15(21)16(22)12-14/h6-9,11-13H,2-5,10H2,1H3,(H,23,26).
What are the key properties of 1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide?
1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide has a molecular weight of 422.38 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 4537760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).