2-[(1,3-dimethyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid

C14H19N3O4S — CID 175207920

IUPAC2-[(1,3-dimethyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESC#CCOc1c(C(=O)NC(CCSC)C(=O)O)c(C)nn1C
InChIInChI=1S/C14H19N3O4S/c1-5-7-21-13-11(9(2)16-17(13)3)12(18)15-10(14(19)20)6-8-22-4/h1,10H,6-8H2,2-4H3,(H,15,18)(H,19,20)
InChIKeyJUAYDYGFDBUCPK-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.68
Rot. Bonds8

About 2-[(1,3-dimethyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(1,3-dimethyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 175207920) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(1,3-dimethyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID175207920
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name2-[(1,3-dimethyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESC#CCOc1c(C(=O)NC(CCSC)C(=O)O)c(C)nn1C
InChIInChI=1S/C14H19N3O4S/c1-5-7-21-13-11(9(2)16-17(13)3)12(18)15-10(14(19)20)6-8-22-4/h1,10H,6-8H2,2-4H3,(H,15,18)(H,19,20)
InChIKeyJUAYDYGFDBUCPK-UHFFFAOYSA-N
XLogP0.68
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(1,3-dimethyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 175207920) is 2-[(1,3-dimethyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(1,3-dimethyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(1,3-dimethyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid is C#CCOc1c(C(=O)NC(CCSC)C(=O)O)c(C)nn1C.
What is the InChIKey of 2-[(1,3-dimethyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is JUAYDYGFDBUCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-5-7-21-13-11(9(2)16-17(13)3)12(18)15-10(14(19)20)6-8-22-4/h1,10H,6-8H2,2-4H3,(H,15,18)(H,19,20).
What are the key properties of 2-[(1,3-dimethyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(1,3-dimethyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 325.39 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 175207920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).