1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]thieno[3,2-d]pyrazole-5-carboxamide

C23H19ClN6OS2 — CID 55492989

IUPAC1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)Nc3ccc(Sc4nncn4C)cc3)cc12
InChIInChI=1S/C23H19ClN6OS2/c1-14-19-11-20(33-22(19)30(28-14)12-15-3-5-16(24)6-4-15)21(31)26-17-7-9-18(10-8-17)32-23-27-25-13-29(23)2/h3-11,13H,12H2,1-2H3,(H,26,31)
InChIKeyFFTIVWVFCFYJOP-UHFFFAOYSA-N
MW495.03 g/mol
LogP5.64
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]thieno[3,2-d]pyrazole-5-carboxamide

1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 55492989) has the molecular formula C23H19ClN6OS2 and a molecular weight of 495.03 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID55492989
Molecular FormulaC23H19ClN6OS2
Molecular Weight495.03 g/mol
Exact Mass494.08
IUPAC Name1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)Nc3ccc(Sc4nncn4C)cc3)cc12
InChIInChI=1S/C23H19ClN6OS2/c1-14-19-11-20(33-22(19)30(28-14)12-15-3-5-16(24)6-4-15)21(31)26-17-7-9-18(10-8-17)32-23-27-25-13-29(23)2/h3-11,13H,12H2,1-2H3,(H,26,31)
InChIKeyFFTIVWVFCFYJOP-UHFFFAOYSA-N
XLogP5.64
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.03
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-[4-(dimethylcarbamoyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 34546638
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1-[(4-chlorophenyl)methyl]-3-methyl-N-(6-methyl-2-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide
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CID 8762600
N-(4-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8712768
N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27740674
1-[(4-chlorophenyl)methyl]-3-methyl-N-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
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1-[(4-chlorophenyl)methyl]-3-methyl-N-(4-oxo-1H-pyridin-3-yl)thieno[3,2-d]pyrazole-5-carboxamide
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N-(3-aminopropyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119406494
1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 4985598
N-(3,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 7960954
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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 55492989) is 1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)Nc3ccc(Sc4nncn4C)cc3)cc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is FFTIVWVFCFYJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6OS2/c1-14-19-11-20(33-22(19)30(28-14)12-15-3-5-16(24)6-4-15)21(31)26-17-7-9-18(10-8-17)32-23-27-25-13-29(23)2/h3-11,13H,12H2,1-2H3,(H,26,31).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]thieno[3,2-d]pyrazole-5-carboxamide?
1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 495.03 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 55492989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).