5-[3-(3-fluoro-4-pyridinyl)-2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid

C20H15FN4O2S — CID 142795501

IUPAC5-[3-(3-fluoro-4-pyridinyl)-2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCc1c(-c2ccncc2F)cc(-c2nccs2)cc1-c1cc(C(=O)O)nn1C
InChIInChI=1S/C20H15FN4O2S/c1-11-14(13-3-4-22-10-16(13)21)7-12(19-23-5-6-28-19)8-15(11)18-9-17(20(26)27)24-25(18)2/h3-10H,1-2H3,(H,26,27)
InChIKeyVLGCASCOSICUGB-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.42
Rot. Bonds4

About 5-[3-(3-fluoro-4-pyridinyl)-2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid

5-[3-(3-fluoro-4-pyridinyl)-2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 142795501) has the molecular formula C20H15FN4O2S and a molecular weight of 394.43 g/mol. Its IUPAC name is 5-[3-(3-fluoro-4-pyridinyl)-2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(3-fluoro-4-pyridinyl)-2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID142795501
Molecular FormulaC20H15FN4O2S
Molecular Weight394.43 g/mol
Exact Mass394.09
IUPAC Name5-[3-(3-fluoro-4-pyridinyl)-2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCc1c(-c2ccncc2F)cc(-c2nccs2)cc1-c1cc(C(=O)O)nn1C
InChIInChI=1S/C20H15FN4O2S/c1-11-14(13-3-4-22-10-16(13)21)7-12(19-23-5-6-28-19)8-15(11)18-9-17(20(26)27)24-25(18)2/h3-10H,1-2H3,(H,26,27)
InChIKeyVLGCASCOSICUGB-UHFFFAOYSA-N
XLogP4.42
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-fluoro-4-pyridinyl)-2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[3-(3-fluoro-4-pyridinyl)-2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid (CID 142795501) is 5-[3-(3-fluoro-4-pyridinyl)-2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-(3-fluoro-4-pyridinyl)-2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[3-(3-fluoro-4-pyridinyl)-2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid is Cc1c(-c2ccncc2F)cc(-c2nccs2)cc1-c1cc(C(=O)O)nn1C.
What is the InChIKey of 5-[3-(3-fluoro-4-pyridinyl)-2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is VLGCASCOSICUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2S/c1-11-14(13-3-4-22-10-16(13)21)7-12(19-23-5-6-28-19)8-15(11)18-9-17(20(26)27)24-25(18)2/h3-10H,1-2H3,(H,26,27).
What are the key properties of 5-[3-(3-fluoro-4-pyridinyl)-2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
5-[3-(3-fluoro-4-pyridinyl)-2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-fluoro-4-pyridinyl)-2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 142795501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).