2-[2-(3-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid

C13H12ClN3O3S — CID 104569144

IUPAC2-[2-(3-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C13H12ClN3O3S/c14-9-3-1-4-10(13(9)17-6-2-5-15-17)16-11(18)7-21-8-12(19)20/h1-6H,7-8H2,(H,16,18)(H,19,20)
InChIKeyOVXVZNKGFBUQPF-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.28
Rot. Bonds6

About 2-[2-(3-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(3-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569144) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 2-[2-(3-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(3-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID104569144
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name2-[2-(3-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C13H12ClN3O3S/c14-9-3-1-4-10(13(9)17-6-2-5-15-17)16-11(18)7-21-8-12(19)20/h1-6H,7-8H2,(H,16,18)(H,19,20)
InChIKeyOVXVZNKGFBUQPF-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

5-chloro-N-(3-chloro-2-pyrazol-1-ylphenyl)pentanamide
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CID 54862473
2-[2-(5-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569143
N-[4-(3-chloro-2-pyrazol-1-ylanilino)-4-oxobutyl]benzamide
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N-(3-chloro-2-pyrazol-1-ylphenyl)cyclopropanecarboxamide
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CID 54867440
N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(4-methylphenyl)sulfonylpropanamide
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N-(3-chloro-2-pyrazol-1-ylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 87007040
N-(3-chloro-2-pyrazol-1-ylphenyl)-6-methylpyridine-2-carboxamide
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(2S)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-4-methylsulfanylbutanamide
CID 61179964
N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
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N-(3-chloro-2-pyrazol-1-ylphenyl)-3-(4-nitrophenoxy)propanamide
CID 78891543

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(3-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid (CID 104569144) is 2-[2-(3-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(3-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(3-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1cccc(Cl)c1-n1cccn1.
What is the InChIKey of 2-[2-(3-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is OVXVZNKGFBUQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c14-9-3-1-4-10(13(9)17-6-2-5-15-17)16-11(18)7-21-8-12(19)20/h1-6H,7-8H2,(H,16,18)(H,19,20).
What are the key properties of 2-[2-(3-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(3-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-(3-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).