benzyl 3-(1H-pyrazol-5-yl)cyclohex-2-ene-1-carboxylate

C17H18N2O2 — CID 156779855

IUPACbenzyl 3-(1H-pyrazol-5-yl)cyclohex-2-ene-1-carboxylate
SMILESO=C(OCc1ccccc1)C1C=C(c2ccn[nH]2)CCC1
InChIInChI=1S/C17H18N2O2/c20-17(21-12-13-5-2-1-3-6-13)15-8-4-7-14(11-15)16-9-10-18-19-16/h1-3,5-6,9-11,15H,4,7-8,12H2,(H,18,19)
InChIKeyFZCFQGMUYZHMEL-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.34
Rot. Bonds4

About benzyl 3-(1H-pyrazol-5-yl)cyclohex-2-ene-1-carboxylate

benzyl 3-(1H-pyrazol-5-yl)cyclohex-2-ene-1-carboxylate (PubChem CID 156779855) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is benzyl 3-(1H-pyrazol-5-yl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(1H-pyrazol-5-yl)cyclohex-2-ene-1-carboxylate
PubChem CID156779855
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Namebenzyl 3-(1H-pyrazol-5-yl)cyclohex-2-ene-1-carboxylate
SMILESO=C(OCc1ccccc1)C1C=C(c2ccn[nH]2)CCC1
InChIInChI=1S/C17H18N2O2/c20-17(21-12-13-5-2-1-3-6-13)15-8-4-7-14(11-15)16-9-10-18-19-16/h1-3,5-6,9-11,15H,4,7-8,12H2,(H,18,19)
InChIKeyFZCFQGMUYZHMEL-UHFFFAOYSA-N
XLogP3.34
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl 3-(1H-pyrazol-5-yl)cyclohex-2-ene-1-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

benzyl 3-(1-methylpyrazol-4-yl)cyclohex-2-ene-1-carboxylate
CID 156779866
benzyl (1S)-2-oxocyclohexane-1-carboxylate
CID 69403132
benzyl (2R,6S)-6-methylpiperidine-2-carboxylate
CID 788180
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
dibenzyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 10642717
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl (1S)-2-oxocyclobutane-1-carboxylate
CID 66868456
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate
CID 58143130
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1H-pyrazol-5-yl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of benzyl 3-(1H-pyrazol-5-yl)cyclohex-2-ene-1-carboxylate (CID 156779855) is benzyl 3-(1H-pyrazol-5-yl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for benzyl 3-(1H-pyrazol-5-yl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for benzyl 3-(1H-pyrazol-5-yl)cyclohex-2-ene-1-carboxylate is O=C(OCc1ccccc1)C1C=C(c2ccn[nH]2)CCC1.
What is the InChIKey of benzyl 3-(1H-pyrazol-5-yl)cyclohex-2-ene-1-carboxylate?
The InChIKey is FZCFQGMUYZHMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-17(21-12-13-5-2-1-3-6-13)15-8-4-7-14(11-15)16-9-10-18-19-16/h1-3,5-6,9-11,15H,4,7-8,12H2,(H,18,19).
What are the key properties of benzyl 3-(1H-pyrazol-5-yl)cyclohex-2-ene-1-carboxylate?
benzyl 3-(1H-pyrazol-5-yl)cyclohex-2-ene-1-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1H-pyrazol-5-yl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 156779855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).