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

C10H15N3O3S — CID 43237424

IUPAC2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1n[nH]c(C)c1NC(=O)CSC(C)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-5-9(6(2)13-12-5)11-8(14)4-17-7(3)10(15)16/h7H,4H2,1-3H3,(H,11,14)(H,12,13)(H,15,16)
InChIKeyMMQDXMUIBTWNPY-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.17
Rot. Bonds5

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

2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43237424) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43237424
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1n[nH]c(C)c1NC(=O)CSC(C)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-5-9(6(2)13-12-5)11-8(14)4-17-7(3)10(15)16/h7H,4H2,1-3H3,(H,11,14)(H,12,13)(H,15,16)
InChIKeyMMQDXMUIBTWNPY-UHFFFAOYSA-N
XLogP1.17
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.17
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]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43237424) is 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is Cc1n[nH]c(C)c1NC(=O)CSC(C)C(=O)O.
What is the InChIKey of 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is MMQDXMUIBTWNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-5-9(6(2)13-12-5)11-8(14)4-17-7(3)10(15)16/h7H,4H2,1-3H3,(H,11,14)(H,12,13)(H,15,16).
What are the key properties of 2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.17, 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]sulfanylpropanoic acid is sourced from PubChem (CID 43237424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).