2-[1-(2,4-difluorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid

C14H14F2N2O2S — CID 62408163

IUPAC2-[1-(2,4-difluorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
SMILESCCCc1cc(SCC(=O)O)n(-c2ccc(F)cc2F)n1
InChIInChI=1S/C14H14F2N2O2S/c1-2-3-10-7-13(21-8-14(19)20)18(17-10)12-5-4-9(15)6-11(12)16/h4-7H,2-3,8H2,1H3,(H,19,20)
InChIKeyMZVACGLRSYVVGO-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.28
Rot. Bonds6

About 2-[1-(2,4-difluorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid

2-[1-(2,4-difluorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid (PubChem CID 62408163) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-[1-(2,4-difluorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2,4-difluorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
PubChem CID62408163
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Name2-[1-(2,4-difluorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
SMILESCCCc1cc(SCC(=O)O)n(-c2ccc(F)cc2F)n1
InChIInChI=1S/C14H14F2N2O2S/c1-2-3-10-7-13(21-8-14(19)20)18(17-10)12-5-4-9(15)6-11(12)16/h4-7H,2-3,8H2,1H3,(H,19,20)
InChIKeyMZVACGLRSYVVGO-UHFFFAOYSA-N
XLogP3.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-fluorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
CID 62407977
2-[1-(2-methylphenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
CID 62409146
2-[1-(2-chlorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
CID 62409903
2-[3-ethyl-1-(2-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid
CID 62408165
2-[1-(5-bromo-2-pyridinyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
CID 65349430
2-(3-propyl-1-pyrazin-2-ylpyrazol-5-yl)sulfanylacetic acid
CID 81042549
2-(1-propan-2-yl-3-propylpyrazol-5-yl)sulfanylacetic acid
CID 62408184
2-[1-(1-cyclopropylethyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
CID 62408757
2-[[4-(4-fluoro-2-methylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075093
2-[1-(2,4-difluorophenyl)-3,5-diethylpyrazol-4-yl]acetic acid
CID 79220410
ethyl 4-bromo-1-(2,4-difluorophenyl)-3-propylpyrazole-5-carboxylate
CID 24729130
2-[1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid
CID 62409141

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-difluorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2,4-difluorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid (CID 62408163) is 2-[1-(2,4-difluorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2,4-difluorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2,4-difluorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid is CCCc1cc(SCC(=O)O)n(-c2ccc(F)cc2F)n1.
What is the InChIKey of 2-[1-(2,4-difluorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid?
The InChIKey is MZVACGLRSYVVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c1-2-3-10-7-13(21-8-14(19)20)18(17-10)12-5-4-9(15)6-11(12)16/h4-7H,2-3,8H2,1H3,(H,19,20).
What are the key properties of 2-[1-(2,4-difluorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid?
2-[1-(2,4-difluorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid has a molecular weight of 312.34 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-difluorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62408163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).