3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]cyclobutane-1-carboxylic acid

C19H26N2O5 — CID 146344946

IUPAC3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESCCOC(=O)CC(=O)C1CCC(c2cnn(C3CC(C(=O)O)C3)c2)CC1
InChIInChI=1S/C19H26N2O5/c1-2-26-18(23)9-17(22)13-5-3-12(4-6-13)15-10-20-21(11-15)16-7-14(8-16)19(24)25/h10-14,16H,2-9H2,1H3,(H,24,25)
InChIKeyLXOKWFVJHCWLLJ-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.71
Rot. Bonds7

About 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]cyclobutane-1-carboxylic acid

3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 146344946) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID146344946
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESCCOC(=O)CC(=O)C1CCC(c2cnn(C3CC(C(=O)O)C3)c2)CC1
InChIInChI=1S/C19H26N2O5/c1-2-26-18(23)9-17(22)13-5-3-12(4-6-13)15-10-20-21(11-15)16-7-14(8-16)19(24)25/h10-14,16H,2-9H2,1H3,(H,24,25)
InChIKeyLXOKWFVJHCWLLJ-UHFFFAOYSA-N
XLogP2.71
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]cyclobutane-1-carboxylic acid (CID 146344946) is 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]cyclobutane-1-carboxylic acid is CCOC(=O)CC(=O)C1CCC(c2cnn(C3CC(C(=O)O)C3)c2)CC1.
What is the InChIKey of 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is LXOKWFVJHCWLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-2-26-18(23)9-17(22)13-5-3-12(4-6-13)15-10-20-21(11-15)16-7-14(8-16)19(24)25/h10-14,16H,2-9H2,1H3,(H,24,25).
What are the key properties of 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]cyclobutane-1-carboxylic acid?
3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 146344946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).