(2R)-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoic acid

C9H13N3O3S — CID 142677682

IUPAC(2R)-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoic acid
SMILESCc1cc(C(=O)N[C@@H](CS)C(=O)O)nn1C
InChIInChI=1S/C9H13N3O3S/c1-5-3-6(11-12(5)2)8(13)10-7(4-16)9(14)15/h3,7,16H,4H2,1-2H3,(H,10,13)(H,14,15)/t7-/m0/s1
InChIKeyLXXXRQPCKOJQCO-ZETCQYMHSA-N
MW243.29 g/mol
LogP-0.16
Rot. Bonds4

About (2R)-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoic acid

(2R)-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoic acid (PubChem CID 142677682) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is (2R)-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoic acid
PubChem CID142677682
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name(2R)-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoic acid
SMILESCc1cc(C(=O)N[C@@H](CS)C(=O)O)nn1C
InChIInChI=1S/C9H13N3O3S/c1-5-3-6(11-12(5)2)8(13)10-7(4-16)9(14)15/h3,7,16H,4H2,1-2H3,(H,10,13)(H,14,15)/t7-/m0/s1
InChIKeyLXXXRQPCKOJQCO-ZETCQYMHSA-N
XLogP-0.16
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoic acid (CID 142677682) is (2R)-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoic acid is Cc1cc(C(=O)N[C@@H](CS)C(=O)O)nn1C.
What is the InChIKey of (2R)-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is LXXXRQPCKOJQCO-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-5-3-6(11-12(5)2)8(13)10-7(4-16)9(14)15/h3,7,16H,4H2,1-2H3,(H,10,13)(H,14,15)/t7-/m0/s1.
What are the key properties of (2R)-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoic acid?
(2R)-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 243.29 g/mol, XLogP of -0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 142677682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).