4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxy-2,2,6,6-tetramethylcyclohexan-1-one

C26H29ClN2O3 — CID 73294920

IUPAC4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxy-2,2,6,6-tetramethylcyclohexan-1-one
SMILESCOc1ccccc1-n1nc(OC2CC(C)(C)C(=O)C(C)(C)C2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C26H29ClN2O3/c1-25(2)15-19(16-26(3,4)24(25)30)32-23-14-21(17-10-12-18(27)13-11-17)29(28-23)20-8-6-7-9-22(20)31-5/h6-14,19H,15-16H2,1-5H3
InChIKeyOSYITGFTDTWGJW-UHFFFAOYSA-N
MW452.98 g/mol
LogP6.36
Rot. Bonds5

About 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxy-2,2,6,6-tetramethylcyclohexan-1-one

4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxy-2,2,6,6-tetramethylcyclohexan-1-one (PubChem CID 73294920) has the molecular formula C26H29ClN2O3 and a molecular weight of 452.98 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxy-2,2,6,6-tetramethylcyclohexan-1-one.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxy-2,2,6,6-tetramethylcyclohexan-1-one
PubChem CID73294920
Molecular FormulaC26H29ClN2O3
Molecular Weight452.98 g/mol
Exact Mass452.19
IUPAC Name4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxy-2,2,6,6-tetramethylcyclohexan-1-one
SMILESCOc1ccccc1-n1nc(OC2CC(C)(C)C(=O)C(C)(C)C2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C26H29ClN2O3/c1-25(2)15-19(16-26(3,4)24(25)30)32-23-14-21(17-10-12-18(27)13-11-17)29(28-23)20-8-6-7-9-22(20)31-5/h6-14,19H,15-16H2,1-5H3
InChIKeyOSYITGFTDTWGJW-UHFFFAOYSA-N
XLogP6.36
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.98
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxy-2,2,6,6-tetramethylcyclohexan-1-one?
The IUPAC name of 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxy-2,2,6,6-tetramethylcyclohexan-1-one (CID 73294920) is 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxy-2,2,6,6-tetramethylcyclohexan-1-one.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxy-2,2,6,6-tetramethylcyclohexan-1-one?
The canonical SMILES for 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxy-2,2,6,6-tetramethylcyclohexan-1-one is COc1ccccc1-n1nc(OC2CC(C)(C)C(=O)C(C)(C)C2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxy-2,2,6,6-tetramethylcyclohexan-1-one?
The InChIKey is OSYITGFTDTWGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O3/c1-25(2)15-19(16-26(3,4)24(25)30)32-23-14-21(17-10-12-18(27)13-11-17)29(28-23)20-8-6-7-9-22(20)31-5/h6-14,19H,15-16H2,1-5H3.
What are the key properties of 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxy-2,2,6,6-tetramethylcyclohexan-1-one?
4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxy-2,2,6,6-tetramethylcyclohexan-1-one has a molecular weight of 452.98 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxy-2,2,6,6-tetramethylcyclohexan-1-one is sourced from PubChem (CID 73294920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).