3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide

C17H24ClN3OS — CID 2811235

IUPAC3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide
SMILESCn1nc(C(C)(C)C)c(NC(=O)c2sccc2Cl)c1C(C)(C)C
InChIInChI=1S/C17H24ClN3OS/c1-16(2,3)13-11(14(17(4,5)6)21(7)20-13)19-15(22)12-10(18)8-9-23-12/h8-9H,1-7H3,(H,19,22)
InChIKeyJQJUJMUAFYXROH-UHFFFAOYSA-N
MW353.92 g/mol
LogP4.98
Rot. Bonds2

About 3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide

3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 2811235) has the molecular formula C17H24ClN3OS and a molecular weight of 353.92 g/mol. Its IUPAC name is 3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide
PubChem CID2811235
Molecular FormulaC17H24ClN3OS
Molecular Weight353.92 g/mol
Exact Mass353.13
IUPAC Name3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide
SMILESCn1nc(C(C)(C)C)c(NC(=O)c2sccc2Cl)c1C(C)(C)C
InChIInChI=1S/C17H24ClN3OS/c1-16(2,3)13-11(14(17(4,5)6)21(7)20-13)19-15(22)12-10(18)8-9-23-12/h8-9H,1-7H3,(H,19,22)
InChIKeyJQJUJMUAFYXROH-UHFFFAOYSA-N
XLogP4.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.92
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-thiophenecarboxamide
CID 1225355
N-[3,5-di(tert-butyl)-1-methyl-1H-pyrazol-4-yl]-2-thiophenecarboxamide
CID 2811226
N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-thiophenecarboxamide
CID 15943583
5-chloro-N-((5-cyclopropyl-1-methyl-1H-pyrazol-3-yl)methyl)thiophene-2-carboxamide
CID 71808570
N-[1-(2,6-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-2-thiophenecarboxamide
CID 4277354
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-methylthiophene-2-carboxamide
CID 35278713
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide
CID 35279066
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-methylthiophene-2-carboxamide
CID 35279139
3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)-1-benzothiophene-2-carboxamide
CID 2811234
N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 4295978
N-{1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl}-2-thienylcarboxamide
CID 716953
4-chloro-1,5-dimethyl-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide
CID 4342283

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide (CID 2811235) is 3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide is Cn1nc(C(C)(C)C)c(NC(=O)c2sccc2Cl)c1C(C)(C)C.
What is the InChIKey of 3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide?
The InChIKey is JQJUJMUAFYXROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3OS/c1-16(2,3)13-11(14(17(4,5)6)21(7)20-13)19-15(22)12-10(18)8-9-23-12/h8-9H,1-7H3,(H,19,22).
What are the key properties of 3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide?
3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 353.92 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,5-ditert-butyl-1-methylpyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 2811235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).