ethyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxylate

C18H19ClN2O2 — CID 165399673

IUPACethyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2cnn(-c3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C18H19ClN2O2/c1-2-23-18(22)14-5-3-13(4-6-14)15-11-20-21(12-15)17-9-7-16(19)8-10-17/h3,7-12,14H,2,4-6H2,1H3
InChIKeyDUEJVXOPBUKWHG-UHFFFAOYSA-N
MW330.82 g/mol
LogP4.27
Rot. Bonds4

About ethyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxylate

ethyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 165399673) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.82 g/mol. Its IUPAC name is ethyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxylate
PubChem CID165399673
Molecular FormulaC18H19ClN2O2
Molecular Weight330.82 g/mol
Exact Mass330.11
IUPAC Nameethyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2cnn(-c3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C18H19ClN2O2/c1-2-23-18(22)14-5-3-13(4-6-14)15-11-20-21(12-15)17-9-7-16(19)8-10-17/h3,7-12,14H,2,4-6H2,1H3
InChIKeyDUEJVXOPBUKWHG-UHFFFAOYSA-N
XLogP4.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxylate (CID 165399673) is ethyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(c2cnn(-c3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of ethyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxylate?
The InChIKey is DUEJVXOPBUKWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2/c1-2-23-18(22)14-5-3-13(4-6-14)15-11-20-21(12-15)17-9-7-16(19)8-10-17/h3,7-12,14H,2,4-6H2,1H3.
What are the key properties of ethyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxylate?
ethyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 330.82 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 165399673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).