5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrazole

C25H27ClN2O2 — CID 73293983

IUPAC5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrazole
SMILESCOc1ccccc1-n1nc(C2=CC(C)(C)OC(C)(C)C2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O2/c1-24(2)15-18(16-25(3,4)30-24)20-14-22(17-10-12-19(26)13-11-17)28(27-20)21-8-6-7-9-23(21)29-5/h6-15H,16H2,1-5H3
InChIKeyWPRLJZAJPBKBLN-UHFFFAOYSA-N
MW422.96 g/mol
LogP6.56
Rot. Bonds4

About 5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrazole

5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrazole (PubChem CID 73293983) has the molecular formula C25H27ClN2O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrazole
PubChem CID73293983
Molecular FormulaC25H27ClN2O2
Molecular Weight422.96 g/mol
Exact Mass422.18
IUPAC Name5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrazole
SMILESCOc1ccccc1-n1nc(C2=CC(C)(C)OC(C)(C)C2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O2/c1-24(2)15-18(16-25(3,4)30-24)20-14-22(17-10-12-19(26)13-11-17)28(27-20)21-8-6-7-9-23(21)29-5/h6-15H,16H2,1-5H3
InChIKeyWPRLJZAJPBKBLN-UHFFFAOYSA-N
XLogP6.56
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrazole?
The IUPAC name of 5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrazole (CID 73293983) is 5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrazole.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrazole?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrazole is COc1ccccc1-n1nc(C2=CC(C)(C)OC(C)(C)C2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrazole?
The InChIKey is WPRLJZAJPBKBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O2/c1-24(2)15-18(16-25(3,4)30-24)20-14-22(17-10-12-19(26)13-11-17)28(27-20)21-8-6-7-9-23(21)29-5/h6-15H,16H2,1-5H3.
What are the key properties of 5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrazole?
5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrazole has a molecular weight of 422.96 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrazole is sourced from PubChem (CID 73293983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).