3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]-2-(oxan-4-yl)propanoic acid

C15H23N3O4 — CID 167844223

IUPAC3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]-2-(oxan-4-yl)propanoic acid
SMILESCCn1cc(C(=O)NCC(C(=O)O)C2CCOCC2)c(C)n1
InChIInChI=1S/C15H23N3O4/c1-3-18-9-13(10(2)17-18)14(19)16-8-12(15(20)21)11-4-6-22-7-5-11/h9,11-12H,3-8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyHTRRTDYWZFDEBA-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.07
Rot. Bonds6

About 3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]-2-(oxan-4-yl)propanoic acid

3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]-2-(oxan-4-yl)propanoic acid (PubChem CID 167844223) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]-2-(oxan-4-yl)propanoic acid.

Molecular Properties

Compound Name3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]-2-(oxan-4-yl)propanoic acid
PubChem CID167844223
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]-2-(oxan-4-yl)propanoic acid
SMILESCCn1cc(C(=O)NCC(C(=O)O)C2CCOCC2)c(C)n1
InChIInChI=1S/C15H23N3O4/c1-3-18-9-13(10(2)17-18)14(19)16-8-12(15(20)21)11-4-6-22-7-5-11/h9,11-12H,3-8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyHTRRTDYWZFDEBA-UHFFFAOYSA-N
XLogP1.07
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]-2-(oxan-4-yl)propanoic acid?
The IUPAC name of 3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]-2-(oxan-4-yl)propanoic acid (CID 167844223) is 3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]-2-(oxan-4-yl)propanoic acid.
What is the SMILES notation for 3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]-2-(oxan-4-yl)propanoic acid?
The canonical SMILES for 3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]-2-(oxan-4-yl)propanoic acid is CCn1cc(C(=O)NCC(C(=O)O)C2CCOCC2)c(C)n1.
What is the InChIKey of 3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]-2-(oxan-4-yl)propanoic acid?
The InChIKey is HTRRTDYWZFDEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-3-18-9-13(10(2)17-18)14(19)16-8-12(15(20)21)11-4-6-22-7-5-11/h9,11-12H,3-8H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]-2-(oxan-4-yl)propanoic acid?
3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]-2-(oxan-4-yl)propanoic acid has a molecular weight of 309.37 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]-2-(oxan-4-yl)propanoic acid is sourced from PubChem (CID 167844223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).