2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid

C14H14ClN3O3S — CID 2813981

IUPAC2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CSCC(=O)O
InChIInChI=1S/C14H14ClN3O3S/c1-18-12(16-13(19)7-22-8-14(20)21)6-11(17-18)9-2-4-10(15)5-3-9/h2-6H,7-8H2,1H3,(H,16,19)(H,20,21)
InChIKeyPMJAWABHIRBJOY-UHFFFAOYSA-N
MW339.80 g/mol
LogP2.50
Rot. Bonds6

About 2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2813981) has the molecular formula C14H14ClN3O3S and a molecular weight of 339.80 g/mol. Its IUPAC name is 2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID2813981
Molecular FormulaC14H14ClN3O3S
Molecular Weight339.80 g/mol
Exact Mass339.04
IUPAC Name2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CSCC(=O)O
InChIInChI=1S/C14H14ClN3O3S/c1-18-12(16-13(19)7-22-8-14(20)21)6-11(17-18)9-2-4-10(15)5-3-9/h2-6H,7-8H2,1H3,(H,16,19)(H,20,21)
InChIKeyPMJAWABHIRBJOY-UHFFFAOYSA-N
XLogP2.50
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid (CID 2813981) is 2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid is Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is PMJAWABHIRBJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3S/c1-18-12(16-13(19)7-22-8-14(20)21)6-11(17-18)9-2-4-10(15)5-3-9/h2-6H,7-8H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 339.80 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2813981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).