N-(4-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C22H18FN3O2S — CID 8712768

IUPACN-(4-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)cc1
InChIInChI=1S/C22H18FN3O2S/c1-13-19-11-20(21(28)24-18-9-5-16(6-10-18)14(2)27)29-22(19)26(25-13)12-15-3-7-17(23)8-4-15/h3-11H,12H2,1-2H3,(H,24,28)
InChIKeyJMMCOCFQOQYUQK-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.05
Rot. Bonds5

About N-(4-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

N-(4-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 8712768) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is N-(4-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID8712768
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC NameN-(4-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)cc1
InChIInChI=1S/C22H18FN3O2S/c1-13-19-11-20(21(28)24-18-9-5-16(6-10-18)14(2)27)29-22(19)26(25-13)12-15-3-7-17(23)8-4-15/h3-11H,12H2,1-2H3,(H,24,28)
InChIKeyJMMCOCFQOQYUQK-UHFFFAOYSA-N
XLogP5.05
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 7958946
N-(3,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 7960954
N-(2-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26586135
(4-acetamidophenyl) 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 26187981
1-[(4-chlorophenyl)methyl]-N-[4-(dimethylcarbamoyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 34546638
1-[(4-fluorophenyl)methyl]-3-methyl-N-(2,4,6-trimethyl-3-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 78838309
N-(4,5-dimethoxy-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26833140
1-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27659162
1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(2-methylpropyl)pyrazol-3-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 35324181
1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(methylamino)propyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 120830677
N-[4-(dimethylsulfamoyl)phenyl]-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 30245336
1-[(4-fluorophenyl)methyl]-3-methyl-N-phenylmethoxythieno[3,2-d]pyrazole-5-carboxamide
CID 26179859

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 8712768) is N-(4-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is CC(=O)c1ccc(NC(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is JMMCOCFQOQYUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-13-19-11-20(21(28)24-18-9-5-16(6-10-18)14(2)27)29-22(19)26(25-13)12-15-3-7-17(23)8-4-15/h3-11H,12H2,1-2H3,(H,24,28).
What are the key properties of N-(4-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
N-(4-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 8712768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).