2-[4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid

C13H12FN3O3S — CID 61017712

IUPAC2-[4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)CSc2ccccc2F)cn1
InChIInChI=1S/C13H12FN3O3S/c14-10-3-1-2-4-11(10)21-8-12(18)16-9-5-15-17(6-9)7-13(19)20/h1-6H,7-8H2,(H,16,18)(H,19,20)
InChIKeyDJDXIENRSHCWNY-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.84
Rot. Bonds6

About 2-[4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid

2-[4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 61017712) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid
PubChem CID61017712
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name2-[4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)CSc2ccccc2F)cn1
InChIInChI=1S/C13H12FN3O3S/c14-10-3-1-2-4-11(10)21-8-12(18)16-9-5-15-17(6-9)7-13(19)20/h1-6H,7-8H2,(H,16,18)(H,19,20)
InChIKeyDJDXIENRSHCWNY-UHFFFAOYSA-N
XLogP1.84
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid (CID 61017712) is 2-[4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(NC(=O)CSc2ccccc2F)cn1.
What is the InChIKey of 2-[4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is DJDXIENRSHCWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c14-10-3-1-2-4-11(10)21-8-12(18)16-9-5-15-17(6-9)7-13(19)20/h1-6H,7-8H2,(H,16,18)(H,19,20).
What are the key properties of 2-[4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid?
2-[4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 309.32 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 61017712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).