4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid

C20H15FN4O3S — CID 162757113

IUPAC4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid
SMILESCc1nc(COc2ccc(F)cn2)sc1-c1ccn(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C20H15FN4O3S/c1-12-19(29-18(23-12)11-28-17-7-4-14(21)10-22-17)16-8-9-25(24-16)15-5-2-13(3-6-15)20(26)27/h2-10H,11H2,1H3,(H,26,27)
InChIKeyBODWWRLUMPZFPX-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.12
Rot. Bonds6

About 4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid

4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid (PubChem CID 162757113) has the molecular formula C20H15FN4O3S and a molecular weight of 410.43 g/mol. Its IUPAC name is 4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid
PubChem CID162757113
Molecular FormulaC20H15FN4O3S
Molecular Weight410.43 g/mol
Exact Mass410.08
IUPAC Name4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid
SMILESCc1nc(COc2ccc(F)cn2)sc1-c1ccn(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C20H15FN4O3S/c1-12-19(29-18(23-12)11-28-17-7-4-14(21)10-22-17)16-8-9-25(24-16)15-5-2-13(3-6-15)20(26)27/h2-10H,11H2,1H3,(H,26,27)
InChIKeyBODWWRLUMPZFPX-UHFFFAOYSA-N
XLogP4.12
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid with MolForge

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Related Compounds

US20230348450, Example 19
CID 162757075
US20230348450, Example 131
CID 162757282
US20230348450, Example 17
CID 162757351
US20230348450, Example 21
CID 169320189
US20230348450, Example 20
CID 162757033
US20230348450, Example 65
CID 162757050
US20230348450, Example 56
CID 162757332
US20230348450, Example 59
CID 162757043
4-[3-(2-furyl)-1H-pyrazol-1-yl]-1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxylic acid
CID 56904235
2-[3-(4-Fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 118727576
US20230348450, Example 69
CID 162757028
Pyridin-3-YL 3-(2-fluorophenyl)-1-methyl-1H-thieno[2,3-C]pyrazole-5-carboxylate
CID 53008821

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid (CID 162757113) is 4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid is Cc1nc(COc2ccc(F)cn2)sc1-c1ccn(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid?
The InChIKey is BODWWRLUMPZFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O3S/c1-12-19(29-18(23-12)11-28-17-7-4-14(21)10-22-17)16-8-9-25(24-16)15-5-2-13(3-6-15)20(26)27/h2-10H,11H2,1H3,(H,26,27).
What are the key properties of 4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid?
4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid has a molecular weight of 410.43 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 162757113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).