ethyl 3-[4-[1-(3-methoxy-3-oxopropyl)-3-methylpyrazol-4-yl]cyclohexyl]-3-oxopropanoate

C19H28N2O5 — CID 146344120

IUPACethyl 3-[4-[1-(3-methoxy-3-oxopropyl)-3-methylpyrazol-4-yl]cyclohexyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1CCC(c2cn(CCC(=O)OC)nc2C)CC1
InChIInChI=1S/C19H28N2O5/c1-4-26-19(24)11-17(22)15-7-5-14(6-8-15)16-12-21(20-13(16)2)10-9-18(23)25-3/h12,14-15H,4-11H2,1-3H3
InChIKeyNHLKYVFQRAEFLB-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.55
Rot. Bonds8

About ethyl 3-[4-[1-(3-methoxy-3-oxopropyl)-3-methylpyrazol-4-yl]cyclohexyl]-3-oxopropanoate

ethyl 3-[4-[1-(3-methoxy-3-oxopropyl)-3-methylpyrazol-4-yl]cyclohexyl]-3-oxopropanoate (PubChem CID 146344120) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is ethyl 3-[4-[1-(3-methoxy-3-oxopropyl)-3-methylpyrazol-4-yl]cyclohexyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[1-(3-methoxy-3-oxopropyl)-3-methylpyrazol-4-yl]cyclohexyl]-3-oxopropanoate
PubChem CID146344120
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Nameethyl 3-[4-[1-(3-methoxy-3-oxopropyl)-3-methylpyrazol-4-yl]cyclohexyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1CCC(c2cn(CCC(=O)OC)nc2C)CC1
InChIInChI=1S/C19H28N2O5/c1-4-26-19(24)11-17(22)15-7-5-14(6-8-15)16-12-21(20-13(16)2)10-9-18(23)25-3/h12,14-15H,4-11H2,1-3H3
InChIKeyNHLKYVFQRAEFLB-UHFFFAOYSA-N
XLogP2.55
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-[1-(3-methoxy-3-oxopropyl)-3-methylpyrazol-4-yl]cyclohexyl]-3-oxopropanoate 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 ethyl 3-[4-[1-(3-methoxy-3-oxopropyl)-3-methylpyrazol-4-yl]cyclohexyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-[1-(3-methoxy-3-oxopropyl)-3-methylpyrazol-4-yl]cyclohexyl]-3-oxopropanoate (CID 146344120) is ethyl 3-[4-[1-(3-methoxy-3-oxopropyl)-3-methylpyrazol-4-yl]cyclohexyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-[1-(3-methoxy-3-oxopropyl)-3-methylpyrazol-4-yl]cyclohexyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-[1-(3-methoxy-3-oxopropyl)-3-methylpyrazol-4-yl]cyclohexyl]-3-oxopropanoate is CCOC(=O)CC(=O)C1CCC(c2cn(CCC(=O)OC)nc2C)CC1.
What is the InChIKey of ethyl 3-[4-[1-(3-methoxy-3-oxopropyl)-3-methylpyrazol-4-yl]cyclohexyl]-3-oxopropanoate?
The InChIKey is NHLKYVFQRAEFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-4-26-19(24)11-17(22)15-7-5-14(6-8-15)16-12-21(20-13(16)2)10-9-18(23)25-3/h12,14-15H,4-11H2,1-3H3.
What are the key properties of ethyl 3-[4-[1-(3-methoxy-3-oxopropyl)-3-methylpyrazol-4-yl]cyclohexyl]-3-oxopropanoate?
ethyl 3-[4-[1-(3-methoxy-3-oxopropyl)-3-methylpyrazol-4-yl]cyclohexyl]-3-oxopropanoate has a molecular weight of 364.44 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[1-(3-methoxy-3-oxopropyl)-3-methylpyrazol-4-yl]cyclohexyl]-3-oxopropanoate is sourced from PubChem (CID 146344120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).