1-[3-(prop-2-enoxycarbonylamino)cyclobutyl]pyrazole-4-carboxylic acid

C12H15N3O4 — CID 166000657

IUPAC1-[3-(prop-2-enoxycarbonylamino)cyclobutyl]pyrazole-4-carboxylic acid
SMILESC=CCOC(=O)NC1CC(n2cc(C(=O)O)cn2)C1
InChIInChI=1S/C12H15N3O4/c1-2-3-19-12(18)14-9-4-10(5-9)15-7-8(6-13-15)11(16)17/h2,6-7,9-10H,1,3-5H2,(H,14,18)(H,16,17)
InChIKeyOOOWTGDRVVYMRK-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.20
Rot. Bonds5

About 1-[3-(prop-2-enoxycarbonylamino)cyclobutyl]pyrazole-4-carboxylic acid

1-[3-(prop-2-enoxycarbonylamino)cyclobutyl]pyrazole-4-carboxylic acid (PubChem CID 166000657) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 1-[3-(prop-2-enoxycarbonylamino)cyclobutyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(prop-2-enoxycarbonylamino)cyclobutyl]pyrazole-4-carboxylic acid
PubChem CID166000657
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name1-[3-(prop-2-enoxycarbonylamino)cyclobutyl]pyrazole-4-carboxylic acid
SMILESC=CCOC(=O)NC1CC(n2cc(C(=O)O)cn2)C1
InChIInChI=1S/C12H15N3O4/c1-2-3-19-12(18)14-9-4-10(5-9)15-7-8(6-13-15)11(16)17/h2,6-7,9-10H,1,3-5H2,(H,14,18)(H,16,17)
InChIKeyOOOWTGDRVVYMRK-UHFFFAOYSA-N
XLogP1.20
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-(prop-2-enoxycarbonylamino)cyclobutyl]pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(prop-2-enoxycarbonylamino)cyclobutyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-(prop-2-enoxycarbonylamino)cyclobutyl]pyrazole-4-carboxylic acid (CID 166000657) is 1-[3-(prop-2-enoxycarbonylamino)cyclobutyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(prop-2-enoxycarbonylamino)cyclobutyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(prop-2-enoxycarbonylamino)cyclobutyl]pyrazole-4-carboxylic acid is C=CCOC(=O)NC1CC(n2cc(C(=O)O)cn2)C1.
What is the InChIKey of 1-[3-(prop-2-enoxycarbonylamino)cyclobutyl]pyrazole-4-carboxylic acid?
The InChIKey is OOOWTGDRVVYMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-2-3-19-12(18)14-9-4-10(5-9)15-7-8(6-13-15)11(16)17/h2,6-7,9-10H,1,3-5H2,(H,14,18)(H,16,17).
What are the key properties of 1-[3-(prop-2-enoxycarbonylamino)cyclobutyl]pyrazole-4-carboxylic acid?
1-[3-(prop-2-enoxycarbonylamino)cyclobutyl]pyrazole-4-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(prop-2-enoxycarbonylamino)cyclobutyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 166000657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).