3-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide

C21H18ClN3OS — CID 30702800

IUPAC3-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)c3sc4ccccc4c3Cl)c2C)cc1
InChIInChI=1S/C21H18ClN3OS/c1-12-8-10-15(11-9-12)25-14(3)19(13(2)24-25)23-21(26)20-18(22)16-6-4-5-7-17(16)27-20/h4-11H,1-3H3,(H,23,26)
InChIKeyFBIUUENDFNABSA-UHFFFAOYSA-N
MW395.92 g/mol
LogP5.92
Rot. Bonds3

About 3-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide

3-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide (PubChem CID 30702800) has the molecular formula C21H18ClN3OS and a molecular weight of 395.92 g/mol. Its IUPAC name is 3-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide
PubChem CID30702800
Molecular FormulaC21H18ClN3OS
Molecular Weight395.92 g/mol
Exact Mass395.09
IUPAC Name3-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)c3sc4ccccc4c3Cl)c2C)cc1
InChIInChI=1S/C21H18ClN3OS/c1-12-8-10-15(11-9-12)25-14(3)19(13(2)24-25)23-21(26)20-18(22)16-6-4-5-7-17(16)27-20/h4-11H,1-3H3,(H,23,26)
InChIKeyFBIUUENDFNABSA-UHFFFAOYSA-N
XLogP5.92
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.92
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide
CID 5079881
3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 4203723
3-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide
CID 19405939
3-chloro-N-(2-methylnaphthalen-1-yl)-1-benzothiophene-2-carboxamide
CID 1117397
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 19394776
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
CID 607033
3-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 1414672
2,5-dichloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)thiophene-3-carboxamide
CID 16575328
3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide
CID 55428790
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
3-chloro-N-(5-iodo-6-methyl-2-pyridinyl)-1-benzothiophene-2-carboxamide
CID 2212200
(3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331778

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide (CID 30702800) is 3-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide is Cc1ccc(-n2nc(C)c(NC(=O)c3sc4ccccc4c3Cl)c2C)cc1.
What is the InChIKey of 3-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is FBIUUENDFNABSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS/c1-12-8-10-15(11-9-12)25-14(3)19(13(2)24-25)23-21(26)20-18(22)16-6-4-5-7-17(16)27-20/h4-11H,1-3H3,(H,23,26).
What are the key properties of 3-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 395.92 g/mol, XLogP of 5.92, 3 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-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 30702800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).