cyclohexen-1-ylmethyl 3-(4-cyanopyrazol-1-yl)propanoate

C14H17N3O2 — CID 137472853

IUPACcyclohexen-1-ylmethyl 3-(4-cyanopyrazol-1-yl)propanoate
SMILESN#Cc1cnn(CCC(=O)OCC2=CCCCC2)c1
InChIInChI=1S/C14H17N3O2/c15-8-13-9-16-17(10-13)7-6-14(18)19-11-12-4-2-1-3-5-12/h4,9-10H,1-3,5-7,11H2
InChIKeyQFPJDVGRXFOZFK-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.19
Rot. Bonds5

About cyclohexen-1-ylmethyl 3-(4-cyanopyrazol-1-yl)propanoate

cyclohexen-1-ylmethyl 3-(4-cyanopyrazol-1-yl)propanoate (PubChem CID 137472853) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is cyclohexen-1-ylmethyl 3-(4-cyanopyrazol-1-yl)propanoate.

Molecular Properties

Compound Namecyclohexen-1-ylmethyl 3-(4-cyanopyrazol-1-yl)propanoate
PubChem CID137472853
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namecyclohexen-1-ylmethyl 3-(4-cyanopyrazol-1-yl)propanoate
SMILESN#Cc1cnn(CCC(=O)OCC2=CCCCC2)c1
InChIInChI=1S/C14H17N3O2/c15-8-13-9-16-17(10-13)7-6-14(18)19-11-12-4-2-1-3-5-12/h4,9-10H,1-3,5-7,11H2
InChIKeyQFPJDVGRXFOZFK-UHFFFAOYSA-N
XLogP2.19
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexen-1-ylmethyl 3-(4-cyanopyrazol-1-yl)propanoate?
The IUPAC name of cyclohexen-1-ylmethyl 3-(4-cyanopyrazol-1-yl)propanoate (CID 137472853) is cyclohexen-1-ylmethyl 3-(4-cyanopyrazol-1-yl)propanoate.
What is the SMILES notation for cyclohexen-1-ylmethyl 3-(4-cyanopyrazol-1-yl)propanoate?
The canonical SMILES for cyclohexen-1-ylmethyl 3-(4-cyanopyrazol-1-yl)propanoate is N#Cc1cnn(CCC(=O)OCC2=CCCCC2)c1.
What is the InChIKey of cyclohexen-1-ylmethyl 3-(4-cyanopyrazol-1-yl)propanoate?
The InChIKey is QFPJDVGRXFOZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c15-8-13-9-16-17(10-13)7-6-14(18)19-11-12-4-2-1-3-5-12/h4,9-10H,1-3,5-7,11H2.
What are the key properties of cyclohexen-1-ylmethyl 3-(4-cyanopyrazol-1-yl)propanoate?
cyclohexen-1-ylmethyl 3-(4-cyanopyrazol-1-yl)propanoate has a molecular weight of 259.31 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexen-1-ylmethyl 3-(4-cyanopyrazol-1-yl)propanoate is sourced from PubChem (CID 137472853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).