3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid

C15H11FN4O3S — CID 29095813

IUPAC3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1
InChIInChI=1S/C15H11FN4O3S/c1-20-6-10(14(22)23)12(19-20)13(21)18-15-17-11(7-24-15)8-2-4-9(16)5-3-8/h2-7H,1H3,(H,22,23)(H,17,18,21)
InChIKeySTFKHTHFWUPXMQ-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.63
Rot. Bonds4

About 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid

3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 29095813) has the molecular formula C15H11FN4O3S and a molecular weight of 346.34 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID29095813
Molecular FormulaC15H11FN4O3S
Molecular Weight346.34 g/mol
Exact Mass346.05
IUPAC Name3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1
InChIInChI=1S/C15H11FN4O3S/c1-20-6-10(14(22)23)12(19-20)13(21)18-15-17-11(7-24-15)8-2-4-9(16)5-3-8/h2-7H,1H3,(H,22,23)(H,17,18,21)
InChIKeySTFKHTHFWUPXMQ-UHFFFAOYSA-N
XLogP2.63
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498363
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 16809683
5-(4-fluorophenyl)-N-[4-(4-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-2-methyltriazole-4-carboxamide
CID 176859356
3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 63679014
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 868787
4-bromo-2-fluoro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 26693919
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide
CID 704241
4-bromo-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide
CID 23765056
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylacetamide
CID 3218991
4-acetamido-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 2090772
2-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 1133114
2-ethylsulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 7578632

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 29095813) is 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid is Cn1cc(C(=O)O)c(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)n1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is STFKHTHFWUPXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O3S/c1-20-6-10(14(22)23)12(19-20)13(21)18-15-17-11(7-24-15)8-2-4-9(16)5-3-8/h2-7H,1H3,(H,22,23)(H,17,18,21).
What are the key properties of 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 29095813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).