benzyl 3-(1-methylpyrazol-4-yl)cyclohex-2-ene-1-carboxylate

C18H20N2O2 — CID 156779866

IUPACbenzyl 3-(1-methylpyrazol-4-yl)cyclohex-2-ene-1-carboxylate
SMILESCn1cc(C2=CC(C(=O)OCc3ccccc3)CCC2)cn1
InChIInChI=1S/C18H20N2O2/c1-20-12-17(11-19-20)15-8-5-9-16(10-15)18(21)22-13-14-6-3-2-4-7-14/h2-4,6-7,10-12,16H,5,8-9,13H2,1H3
InChIKeyKXLMLISNTRGSEQ-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.35
Rot. Bonds4

About benzyl 3-(1-methylpyrazol-4-yl)cyclohex-2-ene-1-carboxylate

benzyl 3-(1-methylpyrazol-4-yl)cyclohex-2-ene-1-carboxylate (PubChem CID 156779866) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is benzyl 3-(1-methylpyrazol-4-yl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(1-methylpyrazol-4-yl)cyclohex-2-ene-1-carboxylate
PubChem CID156779866
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Namebenzyl 3-(1-methylpyrazol-4-yl)cyclohex-2-ene-1-carboxylate
SMILESCn1cc(C2=CC(C(=O)OCc3ccccc3)CCC2)cn1
InChIInChI=1S/C18H20N2O2/c1-20-12-17(11-19-20)15-8-5-9-16(10-15)18(21)22-13-14-6-3-2-4-7-14/h2-4,6-7,10-12,16H,5,8-9,13H2,1H3
InChIKeyKXLMLISNTRGSEQ-UHFFFAOYSA-N
XLogP3.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(1H-pyrazol-5-yl)cyclohex-2-ene-1-carboxylate
CID 156779855
benzyl 1-methyl-2-(1-methylpyrazol-4-yl)imidazole-4-carboxylate
CID 70981716
(2-phenylmethoxycyclopentyl) 2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxylate
CID 126644031
2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;cyclopentylmethoxymethylbenzene
CID 145269176
cyclobutyloxymethylbenzene;1-methylpyrazole-4-carboxylic acid
CID 169144832
benzyl (4R)-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 50999035
cyclopentyloxymethylbenzene;2-(ethylamino)-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 145269284
benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate
CID 169070000
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
benzyl (2S)-1-ethyl-6-oxopiperidine-2-carboxylate
CID 129268188
benzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate
CID 66611924
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1-methylpyrazol-4-yl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of benzyl 3-(1-methylpyrazol-4-yl)cyclohex-2-ene-1-carboxylate (CID 156779866) is benzyl 3-(1-methylpyrazol-4-yl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for benzyl 3-(1-methylpyrazol-4-yl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for benzyl 3-(1-methylpyrazol-4-yl)cyclohex-2-ene-1-carboxylate is Cn1cc(C2=CC(C(=O)OCc3ccccc3)CCC2)cn1.
What is the InChIKey of benzyl 3-(1-methylpyrazol-4-yl)cyclohex-2-ene-1-carboxylate?
The InChIKey is KXLMLISNTRGSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-20-12-17(11-19-20)15-8-5-9-16(10-15)18(21)22-13-14-6-3-2-4-7-14/h2-4,6-7,10-12,16H,5,8-9,13H2,1H3.
What are the key properties of benzyl 3-(1-methylpyrazol-4-yl)cyclohex-2-ene-1-carboxylate?
benzyl 3-(1-methylpyrazol-4-yl)cyclohex-2-ene-1-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1-methylpyrazol-4-yl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 156779866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).