[2-(azepan-1-yl)-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate

C16H19N3O4 — CID 71942758

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)c1cc(-c2ccco2)n[nH]1
InChIInChI=1S/C16H19N3O4/c20-15(19-7-3-1-2-4-8-19)11-23-16(21)13-10-12(17-18-13)14-6-5-9-22-14/h5-6,9-10H,1-4,7-8,11H2,(H,17,18)
InChIKeyWHFRLBASQIOJSF-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.23
Rot. Bonds4

About [2-(azepan-1-yl)-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate

[2-(azepan-1-yl)-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate (PubChem CID 71942758) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
PubChem CID71942758
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)c1cc(-c2ccco2)n[nH]1
InChIInChI=1S/C16H19N3O4/c20-15(19-7-3-1-2-4-8-19)11-23-16(21)13-10-12(17-18-13)14-6-5-9-22-14/h5-6,9-10H,1-4,7-8,11H2,(H,17,18)
InChIKeyWHFRLBASQIOJSF-UHFFFAOYSA-N
XLogP2.23
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(azepan-1-yl)-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-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

(2-oxo-2-pyrrolidin-1-ylethyl) 2-(furan-2-yl)quinoline-4-carboxylate
CID 2089799
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818738
(5-chlorothiophen-2-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
CID 75511621
1-(azepan-1-yl)-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methoxy]ethanone
CID 20906381
2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 20906383
[2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55554287
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
CID 71898209
[2-(azepan-1-yl)-2-oxoethyl] 5-nitro-1H-indole-2-carboxylate
CID 71891254
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
CID 98764646
[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
CID 98764648
(2-oxo-2-pyrrolidin-1-ylethyl) 4-fluorobenzoate
CID 2371316

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate (CID 71942758) is [2-(azepan-1-yl)-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate is O=C(OCC(=O)N1CCCCCC1)c1cc(-c2ccco2)n[nH]1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate?
The InChIKey is WHFRLBASQIOJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c20-15(19-7-3-1-2-4-8-19)11-23-16(21)13-10-12(17-18-13)14-6-5-9-22-14/h5-6,9-10H,1-4,7-8,11H2,(H,17,18).
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate?
[2-(azepan-1-yl)-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 71942758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).