5-(4-chlorophenyl)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole

C23H25ClN2O2 — CID 73291875

IUPAC5-(4-chlorophenyl)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole
SMILESCOc1ccccc1-n1nc(C2C[C@@H](C)O[C@@H](C)C2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2O2/c1-15-12-18(13-16(2)28-15)20-14-22(17-8-10-19(24)11-9-17)26(25-20)21-6-4-5-7-23(21)27-3/h4-11,14-16,18H,12-13H2,1-3H3/t15-,16+,18?
InChIKeyZSYIDVKYMLIJDL-BYICEURKSA-N
MW396.92 g/mol
LogP5.87
Rot. Bonds4

About 5-(4-chlorophenyl)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole

5-(4-chlorophenyl)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole (PubChem CID 73291875) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole
PubChem CID73291875
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name5-(4-chlorophenyl)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole
SMILESCOc1ccccc1-n1nc(C2C[C@@H](C)O[C@@H](C)C2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2O2/c1-15-12-18(13-16(2)28-15)20-14-22(17-8-10-19(24)11-9-17)26(25-20)21-6-4-5-7-23(21)27-3/h4-11,14-16,18H,12-13H2,1-3H3/t15-,16+,18?
InChIKeyZSYIDVKYMLIJDL-BYICEURKSA-N
XLogP5.87
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole?
The IUPAC name of 5-(4-chlorophenyl)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole (CID 73291875) is 5-(4-chlorophenyl)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole is COc1ccccc1-n1nc(C2C[C@@H](C)O[C@@H](C)C2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole?
The InChIKey is ZSYIDVKYMLIJDL-BYICEURKSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-15-12-18(13-16(2)28-15)20-14-22(17-8-10-19(24)11-9-17)26(25-20)21-6-4-5-7-23(21)27-3/h4-11,14-16,18H,12-13H2,1-3H3/t15-,16+,18?.
What are the key properties of 5-(4-chlorophenyl)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole?
5-(4-chlorophenyl)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole has a molecular weight of 396.92 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole is sourced from PubChem (CID 73291875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).