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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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).