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

C13H12ClN3O3S — CID 61017710

IUPAC2-[4-[[2-(2-chlorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)CSc2ccccc2Cl)cn1
InChIInChI=1S/C13H12ClN3O3S/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)
InChIKeyWQGPBNGEWCGKFX-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.35
Rot. Bonds6

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

2-[4-[[2-(2-chlorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 61017710) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 2-[4-[[2-(2-chlorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(2-chlorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid
PubChem CID61017710
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name2-[4-[[2-(2-chlorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)CSc2ccccc2Cl)cn1
InChIInChI=1S/C13H12ClN3O3S/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)
InChIKeyWQGPBNGEWCGKFX-UHFFFAOYSA-N
XLogP2.35
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 65499226
2-[4-[[2-(2-hydroxyphenoxy)acetyl]amino]pyrazol-1-yl]acetic acid
CID 61018494
2-[4-[(3-chloro-2-methylphenyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 61182770
N-(2-chlorophenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 2498952
2-[4-(propanoylamino)pyrazol-1-yl]acetic acid
CID 61018204
2-[4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid
CID 61017351
2-[4-[(3-chlorophenyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 61019050
2-[4-[3-(2-hydroxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 61017720
2-[4-[(2,2-difluoroacetyl)amino]pyrazol-1-yl]acetic acid
CID 103513201
2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid
CID 120696215
N-(1-benzylpyrazol-4-yl)-2-(4-chloropyrazol-1-yl)acetamide
CID 19397538
2-[4-(1H-pyrrole-2-carbonylamino)pyrazol-1-yl]acetic acid
CID 61018085

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2-chlorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[2-(2-chlorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid (CID 61017710) is 2-[4-[[2-(2-chlorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(2-chlorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-(2-chlorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(NC(=O)CSc2ccccc2Cl)cn1.
What is the InChIKey of 2-[4-[[2-(2-chlorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is WQGPBNGEWCGKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/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-chlorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid?
2-[4-[[2-(2-chlorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 325.78 g/mol, XLogP of 2.35, 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-chlorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 61017710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).