(4-pyrazol-1-ylphenyl)methyl cyclohex-3-ene-1-carboxylate

C17H18N2O2 — CID 60607313

IUPAC(4-pyrazol-1-ylphenyl)methyl cyclohex-3-ene-1-carboxylate
SMILESO=C(OCc1ccc(-n2cccn2)cc1)C1CC=CCC1
InChIInChI=1S/C17H18N2O2/c20-17(15-5-2-1-3-6-15)21-13-14-7-9-16(10-8-14)19-12-4-11-18-19/h1-2,4,7-12,15H,3,5-6,13H2
InChIKeyNRIOARBCHCRWCB-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.27
Rot. Bonds4

About (4-pyrazol-1-ylphenyl)methyl cyclohex-3-ene-1-carboxylate

(4-pyrazol-1-ylphenyl)methyl cyclohex-3-ene-1-carboxylate (PubChem CID 60607313) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl cyclohex-3-ene-1-carboxylate
PubChem CID60607313
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name(4-pyrazol-1-ylphenyl)methyl cyclohex-3-ene-1-carboxylate
SMILESO=C(OCc1ccc(-n2cccn2)cc1)C1CC=CCC1
InChIInChI=1S/C17H18N2O2/c20-17(15-5-2-1-3-6-15)21-13-14-7-9-16(10-8-14)19-12-4-11-18-19/h1-2,4,7-12,15H,3,5-6,13H2
InChIKeyNRIOARBCHCRWCB-UHFFFAOYSA-N
XLogP3.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]cyclohex-3-ene-1-carboxamide
CID 30101763
(4-pyrazol-1-ylphenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 16566087
(4-pyrazol-1-ylphenyl)methyl 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 55556702
(4-pyrazol-1-ylphenyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 33075168
(4-pyrazol-1-ylphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46514071
(4-pyrazol-1-ylphenyl)methyl (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 31805458
(4-pyrazol-1-ylphenyl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55943579
(4-pyrazol-1-ylphenyl)methyl 1-methylpyrazole-4-carboxylate
CID 40767413
(4-pyrazol-1-ylphenyl)methyl 2-(4-acetylphenoxy)acetate
CID 16571292
(4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 75675470
(4-pyrazol-1-ylphenyl)methyl 2-(oxan-4-yl)-1,3-thiazole-5-carboxylate
CID 167899744
benzyl 2-cyclohex-3-en-1-yl-2-oxoacetate
CID 67475982

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl cyclohex-3-ene-1-carboxylate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl cyclohex-3-ene-1-carboxylate (CID 60607313) is (4-pyrazol-1-ylphenyl)methyl cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl cyclohex-3-ene-1-carboxylate is O=C(OCc1ccc(-n2cccn2)cc1)C1CC=CCC1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl cyclohex-3-ene-1-carboxylate?
The InChIKey is NRIOARBCHCRWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-17(15-5-2-1-3-6-15)21-13-14-7-9-16(10-8-14)19-12-4-11-18-19/h1-2,4,7-12,15H,3,5-6,13H2.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl cyclohex-3-ene-1-carboxylate?
(4-pyrazol-1-ylphenyl)methyl cyclohex-3-ene-1-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 60607313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).