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

C22H20ClN3OS — CID 1226136

IUPAC3-chloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)c2sc3ccccc3c2Cl)c1C
InChIInChI=1S/C22H20ClN3OS/c1-13-8-4-5-9-16(13)12-26-15(3)20(14(2)25-26)24-22(27)21-19(23)17-10-6-7-11-18(17)28-21/h4-11H,12H2,1-3H3,(H,24,27)
InChIKeyZPIKLUHIKLLEIT-UHFFFAOYSA-N
MW409.94 g/mol
LogP5.98
Rot. Bonds4

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

3-chloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide (PubChem CID 1226136) has the molecular formula C22H20ClN3OS and a molecular weight of 409.94 g/mol. Its IUPAC name is 3-chloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide
PubChem CID1226136
Molecular FormulaC22H20ClN3OS
Molecular Weight409.94 g/mol
Exact Mass409.10
IUPAC Name3-chloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)c2sc3ccccc3c2Cl)c1C
InChIInChI=1S/C22H20ClN3OS/c1-13-8-4-5-9-16(13)12-26-15(3)20(14(2)25-26)24-22(27)21-19(23)17-10-6-7-11-18(17)28-21/h4-11H,12H2,1-3H3,(H,24,27)
InChIKeyZPIKLUHIKLLEIT-UHFFFAOYSA-N
XLogP5.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide (CID 1226136) is 3-chloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide is Cc1ccccc1Cn1nc(C)c(NC(=O)c2sc3ccccc3c2Cl)c1C.
What is the InChIKey of 3-chloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZPIKLUHIKLLEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3OS/c1-13-8-4-5-9-16(13)12-26-15(3)20(14(2)25-26)24-22(27)21-19(23)17-10-6-7-11-18(17)28-21/h4-11H,12H2,1-3H3,(H,24,27).
What are the key properties of 3-chloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 409.94 g/mol, XLogP of 5.98, 4 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-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1226136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).