N-butyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide

C13H17N3OS — CID 110335994

IUPACN-butyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2cccs2)n(C)n1
InChIInChI=1S/C13H17N3OS/c1-3-4-7-14-13(17)10-9-11(16(2)15-10)12-6-5-8-18-12/h5-6,8-9H,3-4,7H2,1-2H3,(H,14,17)
InChIKeyUDDJFGKXCMWOKV-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.68
Rot. Bonds5

About N-butyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide

N-butyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide (PubChem CID 110335994) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-butyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide
PubChem CID110335994
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-butyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESCCCCNC(=O)c1cc(-c2cccs2)n(C)n1
InChIInChI=1S/C13H17N3OS/c1-3-4-7-14-13(17)10-9-11(16(2)15-10)12-6-5-8-18-12/h5-6,8-9H,3-4,7H2,1-2H3,(H,14,17)
InChIKeyUDDJFGKXCMWOKV-UHFFFAOYSA-N
XLogP2.68
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.68
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-methyl-5-(thiophene-2-carbonylamino)pyrazole-3-carboxamide
CID 51999178
N-cyclopropyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide
CID 110335992
N-(2-fluorophenyl)-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide
CID 110336071
5-(5-chlorothiophen-2-yl)-1-methyl-N-propylpyrazole-3-carboxamide
CID 110336625
N-(3H-benzimidazol-5-ylmethyl)-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide
CID 119060362
N-butyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 3514814
5-(5-chlorothiophen-2-yl)-N-[3-(dimethylamino)propyl]-1-methylpyrazole-3-carboxamide
CID 110336642
4-methyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]thiophene-2-carboxamide
CID 71797381
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-5-thiophen-2-ylpyrazole-3-carboxamide
CID 42878892
N-butyl-5-thiophen-2-yl-1H-pyrazole-4-carboxamide
CID 71824151
N-butyl-1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4212404
4-methyl-N-[(1-methyl-5-thiophen-2-ylpyrazol-3-yl)methyl]thiadiazole-5-carboxamide
CID 71797383

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-butyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide (CID 110335994) is N-butyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-butyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-butyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide is CCCCNC(=O)c1cc(-c2cccs2)n(C)n1.
What is the InChIKey of N-butyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide?
The InChIKey is UDDJFGKXCMWOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-3-4-7-14-13(17)10-9-11(16(2)15-10)12-6-5-8-18-12/h5-6,8-9H,3-4,7H2,1-2H3,(H,14,17).
What are the key properties of N-butyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide?
N-butyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide has a molecular weight of 263.37 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-methyl-5-thiophen-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 110335994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).