2-[2-(5-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid

C13H12ClN3O3S — CID 104569143

IUPAC2-[2-(5-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1cc(Cl)ccc1-n1cccn1
InChIInChI=1S/C13H12ClN3O3S/c14-9-2-3-11(17-5-1-4-15-17)10(6-9)16-12(18)7-21-8-13(19)20/h1-6H,7-8H2,(H,16,18)(H,19,20)
InChIKeyXDLPLQHIKHTQOV-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.28
Rot. Bonds6

About 2-[2-(5-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(5-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569143) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(5-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID104569143
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name2-[2-(5-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1cc(Cl)ccc1-n1cccn1
InChIInChI=1S/C13H12ClN3O3S/c14-9-2-3-11(17-5-1-4-15-17)10(6-9)16-12(18)7-21-8-13(19)20/h1-6H,7-8H2,(H,16,18)(H,19,20)
InChIKeyXDLPLQHIKHTQOV-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-pyrazol-1-ylphenyl)-2-(propan-2-ylamino)acetamide
CID 60927204
N-(5-chloro-2-pyrazol-1-ylphenyl)-3-(propan-2-ylamino)propanamide
CID 60927428
2-[2-(3-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569144
N-(5-chloro-2-pyrazol-1-ylphenyl)-2,2-difluoroacetamide
CID 103515148
ethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate
CID 61062622
2,2,2-trifluoroethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate
CID 65173978
4-amino-N-(5-chloro-2-pyrazol-1-ylphenyl)-3-methoxybutanamide
CID 103154914
(2S)-2-amino-N-(5-chloro-2-pyrazol-1-ylphenyl)-3-methylbutanamide
CID 61179959
N-(5-chloro-2-pyrazol-1-ylphenyl)piperidine-4-carboxamide
CID 60928453
N-(5-chloro-2-pyrazol-1-ylphenyl)-3-(ethylamino)-2-methylpropanamide
CID 62852915
N-(2-acetylphenyl)-2-(5-chloro-2-pyrazol-1-ylanilino)acetamide
CID 55919271
N-(5-chloro-2-pyrazol-1-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78982635

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(5-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid (CID 104569143) is 2-[2-(5-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(5-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(5-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1cc(Cl)ccc1-n1cccn1.
What is the InChIKey of 2-[2-(5-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is XDLPLQHIKHTQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c14-9-2-3-11(17-5-1-4-15-17)10(6-9)16-12(18)7-21-8-13(19)20/h1-6H,7-8H2,(H,16,18)(H,19,20).
What are the key properties of 2-[2-(5-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(5-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 325.78 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).