1-[(4-fluorophenyl)methyl]-3-methyl-N-(2,4,6-trimethyl-3-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide

C22H21FN4OS — CID 78838309

IUPAC1-[(4-fluorophenyl)methyl]-3-methyl-N-(2,4,6-trimethyl-3-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1cc(C)c(NC(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)c(C)n1
InChIInChI=1S/C22H21FN4OS/c1-12-9-13(2)24-15(4)20(12)25-21(28)19-10-18-14(3)26-27(22(18)29-19)11-16-5-7-17(23)8-6-16/h5-10H,11H2,1-4H3,(H,25,28)
InChIKeyVIJMVHWGGCWWEI-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.17
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-methyl-N-(2,4,6-trimethyl-3-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide

1-[(4-fluorophenyl)methyl]-3-methyl-N-(2,4,6-trimethyl-3-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 78838309) has the molecular formula C22H21FN4OS and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-methyl-N-(2,4,6-trimethyl-3-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-methyl-N-(2,4,6-trimethyl-3-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID78838309
Molecular FormulaC22H21FN4OS
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC Name1-[(4-fluorophenyl)methyl]-3-methyl-N-(2,4,6-trimethyl-3-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1cc(C)c(NC(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)c(C)n1
InChIInChI=1S/C22H21FN4OS/c1-12-9-13(2)24-15(4)20(12)25-21(28)19-10-18-14(3)26-27(22(18)29-19)11-16-5-7-17(23)8-6-16/h5-10H,11H2,1-4H3,(H,25,28)
InChIKeyVIJMVHWGGCWWEI-UHFFFAOYSA-N
XLogP5.17
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-(4-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8712768
N-(4,5-dimethoxy-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26833140
N-(3-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 7958946
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
1-[(4-chlorophenyl)methyl]-3-methyl-N-(6-methyl-2-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 35036040
1-[(4-fluorophenyl)methyl]-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55646121
1-[(4-fluorophenyl)methyl]-3-methyl-N-phenylmethoxythieno[3,2-d]pyrazole-5-carboxamide
CID 26179859
1-[(4-fluorophenyl)methyl]-N-(4-methoxybutyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55724715

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-N-(2,4,6-trimethyl-3-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-N-(2,4,6-trimethyl-3-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide (CID 78838309) is 1-[(4-fluorophenyl)methyl]-3-methyl-N-(2,4,6-trimethyl-3-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-methyl-N-(2,4,6-trimethyl-3-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-methyl-N-(2,4,6-trimethyl-3-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide is Cc1cc(C)c(NC(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)c(C)n1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-methyl-N-(2,4,6-trimethyl-3-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is VIJMVHWGGCWWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4OS/c1-12-9-13(2)24-15(4)20(12)25-21(28)19-10-18-14(3)26-27(22(18)29-19)11-16-5-7-17(23)8-6-16/h5-10H,11H2,1-4H3,(H,25,28).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-methyl-N-(2,4,6-trimethyl-3-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide?
1-[(4-fluorophenyl)methyl]-3-methyl-N-(2,4,6-trimethyl-3-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-methyl-N-(2,4,6-trimethyl-3-pyridinyl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 78838309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).