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

C13H12FN3O3S — CID 61019163

IUPAC2-[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)CSc2ccc(F)cc2)cn1
InChIInChI=1S/C13H12FN3O3S/c14-9-1-3-11(4-2-9)21-8-12(18)16-10-5-15-17(6-10)7-13(19)20/h1-6H,7-8H2,(H,16,18)(H,19,20)
InChIKeyIOOMYGNPWSFQKG-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.84
Rot. Bonds6

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

2-[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 61019163) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid
PubChem CID61019163
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name2-[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)CSc2ccc(F)cc2)cn1
InChIInChI=1S/C13H12FN3O3S/c14-9-1-3-11(4-2-9)21-8-12(18)16-10-5-15-17(6-10)7-13(19)20/h1-6H,7-8H2,(H,16,18)(H,19,20)
InChIKeyIOOMYGNPWSFQKG-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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Related Compounds

N-{1-[2-(2-isoxazolidinyl)-2-oxoethyl]-1H-pyrazol-4-yl}-2-(phenylthio)acetamide
CID 42441669
2-(4-amino-1H-pyrazol-1-yl)-N-[4-(methylsulfanyl)phenyl]acetamide
CID 43382452
2-(4-acetamidopyrazol-1-yl)-N-(4-methylsulfanylphenyl)acetamide
CID 72139165
N-(2-phenylsulfanylpropyl)-2-pyrazol-1-ylacetamide
CID 71994101
N-{1-[(S)-perhydro-3-furyl]-4-pyrazolyl}(p-fluorophenylthio)acetamide
CID 97428102
2,2-difluoro-N-[1-(phenylsulfanylmethyl)pyrazol-4-yl]acetamide
CID 3676519
N-(2-phenylsulfanylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 9483018
N-[1-(2-{4-[(4-fluorophenyl)thio]-1-piperidinyl}-2-oxoethyl)-1H-pyrazol-4-yl]-2-(phenylthio)acetamide
CID 26354395
2-(4-fluorophenyl)sulfanyl-N-(3-pyrazol-1-ylpropyl)acetamide
CID 37394462
2-(4-aminopyrazol-1-yl)-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 43445313
N-cyclopentyl-2-[4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetamide
CID 49055255
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-(4-fluorophenyl)sulfonylpropanamide
CID 49087216

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid (CID 61019163) is 2-[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(NC(=O)CSc2ccc(F)cc2)cn1.
What is the InChIKey of 2-[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is IOOMYGNPWSFQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c14-9-1-3-11(4-2-9)21-8-12(18)16-10-5-15-17(6-10)7-13(19)20/h1-6H,7-8H2,(H,16,18)(H,19,20).
What are the key properties of 2-[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid?
2-[4-[[2-(4-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-(4-fluorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 61019163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).