4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid

C12H11FN2O2S — CID 107908925

IUPAC4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid
SMILESCn1cc(SCc2cc(F)ccc2C(=O)O)cn1
InChIInChI=1S/C12H11FN2O2S/c1-15-6-10(5-14-15)18-7-8-4-9(13)2-3-11(8)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyKHIRWIIDMNDEIE-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.55
Rot. Bonds4

About 4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid

4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid (PubChem CID 107908925) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid
PubChem CID107908925
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid
SMILESCn1cc(SCc2cc(F)ccc2C(=O)O)cn1
InChIInChI=1S/C12H11FN2O2S/c1-15-6-10(5-14-15)18-7-8-4-9(13)2-3-11(8)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyKHIRWIIDMNDEIE-UHFFFAOYSA-N
XLogP2.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methyl-1H-pyrazol-4-yl)-benzoic acid
CID 28949731
2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)benzoic acid
CID 39826399
2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)benzoic acid
CID 61026004
1-(4-Fluorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylpropan-1-one
CID 61385051
3-Fluoro-4-(1-methyl-1H-pyrazol-4-yl)benzoic acid
CID 61704034
3-Fluoro-5-(1-methyl-1H-pyrazol-4-yl)benzoic acid
CID 103186353
4-fluoro-3-(1-methyl-1H-pyrazol-4-yl)benzoic acid
CID 107957132
2,6-Difluoro-3-(1-methylpyrazol-4-yl)benzoic acid
CID 137526486
3-[1-(Fluoromethyl)pyrazol-4-yl]benzoic acid
CID 156212124
2-(1-Ethylpyrazol-4-yl)-3-fluorobenzoic acid
CID 167343197
3-[5-Chloro-4-cyclopropyl-2-fluoro-1-(1-propylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid
CID 171722905
3-[5-Amino-4-chloro-2-fluoro-1-(1-propan-2-ylpyrazol-4-yl)indigol-3-yl]sulfanyl-2-fluorobenzoic acid
CID 171722910

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid (CID 107908925) is 4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid is Cn1cc(SCc2cc(F)ccc2C(=O)O)cn1.
What is the InChIKey of 4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid?
The InChIKey is KHIRWIIDMNDEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-15-6-10(5-14-15)18-7-8-4-9(13)2-3-11(8)12(16)17/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid?
4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 107908925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).