N-(4-chloro-2-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide

C21H17ClFN3OS — CID 7961231

IUPACN-(4-chloro-2-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1ccc(Cn2nc(C)c3cc(C(=O)Nc4ccc(Cl)cc4F)sc32)cc1
InChIInChI=1S/C21H17ClFN3OS/c1-12-3-5-14(6-4-12)11-26-21-16(13(2)25-26)10-19(28-21)20(27)24-18-8-7-15(22)9-17(18)23/h3-10H,11H2,1-2H3,(H,24,27)
InChIKeyZWMMZXGKZLGAFD-UHFFFAOYSA-N
MW413.91 g/mol
LogP5.81
Rot. Bonds4

About N-(4-chloro-2-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide

N-(4-chloro-2-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 7961231) has the molecular formula C21H17ClFN3OS and a molecular weight of 413.91 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID7961231
Molecular FormulaC21H17ClFN3OS
Molecular Weight413.91 g/mol
Exact Mass413.08
IUPAC NameN-(4-chloro-2-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1ccc(Cn2nc(C)c3cc(C(=O)Nc4ccc(Cl)cc4F)sc32)cc1
InChIInChI=1S/C21H17ClFN3OS/c1-12-3-5-14(6-4-12)11-26-21-16(13(2)25-26)10-19(28-21)20(27)24-18-8-7-15(22)9-17(18)23/h3-10H,11H2,1-2H3,(H,24,27)
InChIKeyZWMMZXGKZLGAFD-UHFFFAOYSA-N
XLogP5.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.91
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26586135
1-[(4-chlorophenyl)methyl]-3-methyl-N-(4-oxo-1H-pyridin-3-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 51120050
N-(3,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 7960954
1-[(4-chlorophenyl)methyl]-3-methyl-N-(6-methyl-2-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 35036040
3-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 17430757
1-[(2-chlorophenyl)methyl]-N-(2-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26584624
1-[(4-chlorophenyl)methyl]-3-methyl-N-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 27647797
1-[(4-chlorophenyl)methyl]-3-methyl-N-(1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 8762600
1-[(4-chlorophenyl)methyl]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 9327444
1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 4985598
N-(4,5-dimethoxy-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26833140
N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27740674

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 7961231) is N-(4-chloro-2-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1ccc(Cn2nc(C)c3cc(C(=O)Nc4ccc(Cl)cc4F)sc32)cc1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is ZWMMZXGKZLGAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3OS/c1-12-3-5-14(6-4-12)11-26-21-16(13(2)25-26)10-19(28-21)20(27)24-18-8-7-15(22)9-17(18)23/h3-10H,11H2,1-2H3,(H,24,27).
What are the key properties of N-(4-chloro-2-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?
N-(4-chloro-2-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 413.91 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 7961231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).