1-butyl-5-chloro-N-(3-ethynylphenyl)-3-methylpyrazole-4-carboxamide

C17H18ClN3O — CID 24632299

IUPAC1-butyl-5-chloro-N-(3-ethynylphenyl)-3-methylpyrazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)c2c(C)nn(CCCC)c2Cl)c1
InChIInChI=1S/C17H18ClN3O/c1-4-6-10-21-16(18)15(12(3)20-21)17(22)19-14-9-7-8-13(5-2)11-14/h2,7-9,11H,4,6,10H2,1,3H3,(H,19,22)
InChIKeyKVXNMLMTZFMORE-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.88
Rot. Bonds5

About 1-butyl-5-chloro-N-(3-ethynylphenyl)-3-methylpyrazole-4-carboxamide

1-butyl-5-chloro-N-(3-ethynylphenyl)-3-methylpyrazole-4-carboxamide (PubChem CID 24632299) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 1-butyl-5-chloro-N-(3-ethynylphenyl)-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-butyl-5-chloro-N-(3-ethynylphenyl)-3-methylpyrazole-4-carboxamide
PubChem CID24632299
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name1-butyl-5-chloro-N-(3-ethynylphenyl)-3-methylpyrazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)c2c(C)nn(CCCC)c2Cl)c1
InChIInChI=1S/C17H18ClN3O/c1-4-6-10-21-16(18)15(12(3)20-21)17(22)19-14-9-7-8-13(5-2)11-14/h2,7-9,11H,4,6,10H2,1,3H3,(H,19,22)
InChIKeyKVXNMLMTZFMORE-UHFFFAOYSA-N
XLogP3.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-5-chloro-3-methyl-N-(3-methylphenyl)pyrazole-4-carboxamide
CID 9038891
1-butyl-5-chloro-3-methyl-N-(3-methylsulfonylphenyl)pyrazole-4-carboxamide
CID 9071947
1-butyl-5-chloro-3-methyl-N-[4-methyl-3-(methylsulfamoyl)phenyl]pyrazole-4-carboxamide
CID 9479377
N-(3-benzyl-4-methoxyphenyl)-1-butyl-5-chloro-3-methylpyrazole-4-carboxamide
CID 24571197
1-butyl-5-chloro-N-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 9209718
3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide
CID 55949788
1-benzyl-5-chloro-N-(3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 9042502
5-chloro-N-(3-cyanophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 26245567
1-butyl-5-chloro-N-(2,2-diphenylpropyl)-3-methylpyrazole-4-carboxamide
CID 24517487
1-benzyl-N-(3-cyanophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9269723
5-chloro-1,3-dimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide
CID 31404536
N-(3-acetylphenyl)-5-chloro-1,3-dimethylpyrazole-4-carboxamide
CID 47137762

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-chloro-N-(3-ethynylphenyl)-3-methylpyrazole-4-carboxamide?
The IUPAC name of 1-butyl-5-chloro-N-(3-ethynylphenyl)-3-methylpyrazole-4-carboxamide (CID 24632299) is 1-butyl-5-chloro-N-(3-ethynylphenyl)-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-butyl-5-chloro-N-(3-ethynylphenyl)-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-butyl-5-chloro-N-(3-ethynylphenyl)-3-methylpyrazole-4-carboxamide is C#Cc1cccc(NC(=O)c2c(C)nn(CCCC)c2Cl)c1.
What is the InChIKey of 1-butyl-5-chloro-N-(3-ethynylphenyl)-3-methylpyrazole-4-carboxamide?
The InChIKey is KVXNMLMTZFMORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-4-6-10-21-16(18)15(12(3)20-21)17(22)19-14-9-7-8-13(5-2)11-14/h2,7-9,11H,4,6,10H2,1,3H3,(H,19,22).
What are the key properties of 1-butyl-5-chloro-N-(3-ethynylphenyl)-3-methylpyrazole-4-carboxamide?
1-butyl-5-chloro-N-(3-ethynylphenyl)-3-methylpyrazole-4-carboxamide has a molecular weight of 315.80 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-chloro-N-(3-ethynylphenyl)-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 24632299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).