2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid

C9H13N3O3S — CID 43237597

IUPAC2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1n[nH]c(C)c1NC(=O)CSCC(=O)O
InChIInChI=1S/C9H13N3O3S/c1-5-9(6(2)12-11-5)10-7(13)3-16-4-8(14)15/h3-4H2,1-2H3,(H,10,13)(H,11,12)(H,14,15)
InChIKeyJZIXPJLVUWLCTR-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.78
Rot. Bonds5

About 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 43237597) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID43237597
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1n[nH]c(C)c1NC(=O)CSCC(=O)O
InChIInChI=1S/C9H13N3O3S/c1-5-9(6(2)12-11-5)10-7(13)3-16-4-8(14)15/h3-4H2,1-2H3,(H,10,13)(H,11,12)(H,14,15)
InChIKeyJZIXPJLVUWLCTR-UHFFFAOYSA-N
XLogP0.78
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid (CID 43237597) is 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid is Cc1n[nH]c(C)c1NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is JZIXPJLVUWLCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-5-9(6(2)12-11-5)10-7(13)3-16-4-8(14)15/h3-4H2,1-2H3,(H,10,13)(H,11,12)(H,14,15).
What are the key properties of 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 243.29 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 43237597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).