2-[(5-ethoxy-1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid

C13H21N3O4S — CID 175215298

IUPAC2-[(5-ethoxy-1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCOc1c(C(=O)NC(CCSC)C(=O)O)c(C)nn1C
InChIInChI=1S/C13H21N3O4S/c1-5-20-12-10(8(2)15-16(12)3)11(17)14-9(13(18)19)6-7-21-4/h9H,5-7H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyLOVIORWSKFQOGA-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.06
Rot. Bonds8

About 2-[(5-ethoxy-1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(5-ethoxy-1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 175215298) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[(5-ethoxy-1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(5-ethoxy-1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID175215298
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name2-[(5-ethoxy-1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCOc1c(C(=O)NC(CCSC)C(=O)O)c(C)nn1C
InChIInChI=1S/C13H21N3O4S/c1-5-20-12-10(8(2)15-16(12)3)11(17)14-9(13(18)19)6-7-21-4/h9H,5-7H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyLOVIORWSKFQOGA-UHFFFAOYSA-N
XLogP1.06
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxy-1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(5-ethoxy-1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 175215298) is 2-[(5-ethoxy-1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(5-ethoxy-1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(5-ethoxy-1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid is CCOc1c(C(=O)NC(CCSC)C(=O)O)c(C)nn1C.
What is the InChIKey of 2-[(5-ethoxy-1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is LOVIORWSKFQOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-5-20-12-10(8(2)15-16(12)3)11(17)14-9(13(18)19)6-7-21-4/h9H,5-7H2,1-4H3,(H,14,17)(H,18,19).
What are the key properties of 2-[(5-ethoxy-1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(5-ethoxy-1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 315.40 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethoxy-1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 175215298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).