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

C20H15FN4O3S — CID 162757113

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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