N-butyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide

C19H21N3OS — CID 3514814

IUPACN-butyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCCCCNC(=O)c1cc(-c2cccs2)nn1-c1ccc(C)cc1
InChIInChI=1S/C19H21N3OS/c1-3-4-11-20-19(23)17-13-16(18-6-5-12-24-18)21-22(17)15-9-7-14(2)8-10-15/h5-10,12-13H,3-4,11H2,1-2H3,(H,20,23)
InChIKeyKHQWZAKROIUNBE-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.44
Rot. Bonds6

About N-butyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide

N-butyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide (PubChem CID 3514814) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is N-butyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
PubChem CID3514814
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC NameN-butyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCCCCNC(=O)c1cc(-c2cccs2)nn1-c1ccc(C)cc1
InChIInChI=1S/C19H21N3OS/c1-3-4-11-20-19(23)17-13-16(18-6-5-12-24-18)21-22(17)15-9-7-14(2)8-10-15/h5-10,12-13H,3-4,11H2,1-2H3,(H,20,23)
InChIKeyKHQWZAKROIUNBE-UHFFFAOYSA-N
XLogP4.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.44
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

N-butyl-1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4212404
1-(4-methylphenyl)-N-(2-methylpropyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 812787
1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4537760
1-(4-methylphenyl)-N-pentyl-3-phenylpyrazole-5-carboxamide
CID 42754567
N-cyclohexyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 3514813
N-hexyl-1-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 3650127
N-butyl-3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 42755291
1-(4-chlorophenyl)-N-(3-methylbutyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 3468466
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42761828
N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4541303
1-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7267654
1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7267659

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-butyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide (CID 3514814) is N-butyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-butyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-butyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide is CCCCNC(=O)c1cc(-c2cccs2)nn1-c1ccc(C)cc1.
What is the InChIKey of N-butyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide?
The InChIKey is KHQWZAKROIUNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-3-4-11-20-19(23)17-13-16(18-6-5-12-24-18)21-22(17)15-9-7-14(2)8-10-15/h5-10,12-13H,3-4,11H2,1-2H3,(H,20,23).
What are the key properties of N-butyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide?
N-butyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 3514814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).