3-(2-oxopiperidin-1-yl)propyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate

C17H25N3O3 — CID 91652121

IUPAC3-(2-oxopiperidin-1-yl)propyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate
SMILESO=C(OCCCN1CCCCC1=O)c1n[nH]c2c1CCCCC2
InChIInChI=1S/C17H25N3O3/c21-15-9-4-5-10-20(15)11-6-12-23-17(22)16-13-7-2-1-3-8-14(13)18-19-16/h1-12H2,(H,18,19)
InChIKeyQCSBMVIEUNWCOF-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.24
Rot. Bonds5

About 3-(2-oxopiperidin-1-yl)propyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate

3-(2-oxopiperidin-1-yl)propyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate (PubChem CID 91652121) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-(2-oxopiperidin-1-yl)propyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Name3-(2-oxopiperidin-1-yl)propyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate
PubChem CID91652121
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name3-(2-oxopiperidin-1-yl)propyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate
SMILESO=C(OCCCN1CCCCC1=O)c1n[nH]c2c1CCCCC2
InChIInChI=1S/C17H25N3O3/c21-15-9-4-5-10-20(15)11-6-12-23-17(22)16-13-7-2-1-3-8-14(13)18-19-16/h1-12H2,(H,18,19)
InChIKeyQCSBMVIEUNWCOF-UHFFFAOYSA-N
XLogP2.24
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-oxopiperidin-1-yl)propyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one
CID 67613855
4-(2-oxoazepan-1-yl)butanamide
CID 90945049
1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one
CID 159014559
1-[3-[3-(2-oxopiperidin-1-yl)propoxy]propyl]azepan-2-one
CID 67617562
1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one
CID 67617639
3-(2-oxopyrrolidin-1-yl)propyl acetate
CID 71390643
3-(2-oxopiperidin-1-yl)propyl 3-(methylamino)propanoate
CID 70824820
1-(4-hydroxybutyl)azepan-2-one
CID 43509760
(5-oxopyrrolidin-3-yl)methyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate
CID 91652118
1-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]propyl]azepan-2-one
CID 67625232
2-(2-oxopyrrolidin-1-yl)ethyl 5-cyclohexyl-1H-pyrazole-3-carboxylate
CID 75433636
3-(2-oxopyrrolidin-1-yl)propyl 2,2-dimethylpropanoate
CID 123583092

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopiperidin-1-yl)propyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate?
The IUPAC name of 3-(2-oxopiperidin-1-yl)propyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate (CID 91652121) is 3-(2-oxopiperidin-1-yl)propyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate.
What is the SMILES notation for 3-(2-oxopiperidin-1-yl)propyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate?
The canonical SMILES for 3-(2-oxopiperidin-1-yl)propyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate is O=C(OCCCN1CCCCC1=O)c1n[nH]c2c1CCCCC2.
What is the InChIKey of 3-(2-oxopiperidin-1-yl)propyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate?
The InChIKey is QCSBMVIEUNWCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c21-15-9-4-5-10-20(15)11-6-12-23-17(22)16-13-7-2-1-3-8-14(13)18-19-16/h1-12H2,(H,18,19).
What are the key properties of 3-(2-oxopiperidin-1-yl)propyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate?
3-(2-oxopiperidin-1-yl)propyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopiperidin-1-yl)propyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 91652121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).