ethyl 3-(4-cyclohexylphenyl)-1H-pyrazole-5-carboxylate

C18H22N2O2 — CID 75357944

IUPACethyl 3-(4-cyclohexylphenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C3CCCCC3)cc2)n[nH]1
InChIInChI=1S/C18H22N2O2/c1-2-22-18(21)17-12-16(19-20-17)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h8-13H,2-7H2,1H3,(H,19,20)
InChIKeyZBGSANKUBGVKQJ-UHFFFAOYSA-N
MW298.39 g/mol
LogP4.30
Rot. Bonds4

About ethyl 3-(4-cyclohexylphenyl)-1H-pyrazole-5-carboxylate

ethyl 3-(4-cyclohexylphenyl)-1H-pyrazole-5-carboxylate (PubChem CID 75357944) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is ethyl 3-(4-cyclohexylphenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-cyclohexylphenyl)-1H-pyrazole-5-carboxylate
PubChem CID75357944
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Nameethyl 3-(4-cyclohexylphenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C3CCCCC3)cc2)n[nH]1
InChIInChI=1S/C18H22N2O2/c1-2-22-18(21)17-12-16(19-20-17)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h8-13H,2-7H2,1H3,(H,19,20)
InChIKeyZBGSANKUBGVKQJ-UHFFFAOYSA-N
XLogP4.30
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 75357938
ethyl 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylate
CID 75357945
[3-(4-cyclohexylphenyl)-1H-pyrazol-5-yl]methanamine
CID 82482333
ethyl 3-(2-methylpyrimidin-5-yl)-1H-pyrazole-5-carboxylate
CID 135319051
ethyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate
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ethyl 3-[4-[(4-methylbenzoyl)amino]phenyl]-1H-pyrazole-5-carboxylate
CID 56675418
propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 35607819
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818683
ethyl 3-(3-cyano-4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 71087899
ethyl (3R)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 51939226
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818490
(4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 155931741

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-cyclohexylphenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-cyclohexylphenyl)-1H-pyrazole-5-carboxylate (CID 75357944) is ethyl 3-(4-cyclohexylphenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-cyclohexylphenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-cyclohexylphenyl)-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(C3CCCCC3)cc2)n[nH]1.
What is the InChIKey of ethyl 3-(4-cyclohexylphenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is ZBGSANKUBGVKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-22-18(21)17-12-16(19-20-17)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h8-13H,2-7H2,1H3,(H,19,20).
What are the key properties of ethyl 3-(4-cyclohexylphenyl)-1H-pyrazole-5-carboxylate?
ethyl 3-(4-cyclohexylphenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-cyclohexylphenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 75357944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).