1-[3-(4-chlorophenyl)-5-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]pyrazol-1-yl]ethanone

C33H25ClN4O2 — CID 155519683

IUPAC1-[3-(4-chlorophenyl)-5-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]pyrazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccc(Cl)cc2)cc1-c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C33H25ClN4O2/c1-23(39)38-32(20-31(35-38)25-12-16-27(34)17-13-25)30-21-37(28-10-6-3-7-11-28)36-33(30)26-14-18-29(19-15-26)40-22-24-8-4-2-5-9-24/h2-21H,22H2,1H3
InChIKeyJKNTXGPXWJVMLO-UHFFFAOYSA-N
MW545.04 g/mol
LogP7.96
Rot. Bonds7

About 1-[3-(4-chlorophenyl)-5-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]pyrazol-1-yl]ethanone

1-[3-(4-chlorophenyl)-5-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]pyrazol-1-yl]ethanone (PubChem CID 155519683) has the molecular formula C33H25ClN4O2 and a molecular weight of 545.04 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]pyrazol-1-yl]ethanone
PubChem CID155519683
Molecular FormulaC33H25ClN4O2
Molecular Weight545.04 g/mol
Exact Mass544.17
IUPAC Name1-[3-(4-chlorophenyl)-5-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]pyrazol-1-yl]ethanone
SMILESCC(=O)n1nc(-c2ccc(Cl)cc2)cc1-c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C33H25ClN4O2/c1-23(39)38-32(20-31(35-38)25-12-16-27(34)17-13-25)30-21-37(28-10-6-3-7-11-28)36-33(30)26-14-18-29(19-15-26)40-22-24-8-4-2-5-9-24/h2-21H,22H2,1H3
InChIKeyJKNTXGPXWJVMLO-UHFFFAOYSA-N
XLogP7.96
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.04
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]pyrazol-1-yl]ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]pyrazol-1-yl]ethanone (CID 155519683) is 1-[3-(4-chlorophenyl)-5-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]pyrazol-1-yl]ethanone is CC(=O)n1nc(-c2ccc(Cl)cc2)cc1-c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]pyrazol-1-yl]ethanone?
The InChIKey is JKNTXGPXWJVMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClN4O2/c1-23(39)38-32(20-31(35-38)25-12-16-27(34)17-13-25)30-21-37(28-10-6-3-7-11-28)36-33(30)26-14-18-29(19-15-26)40-22-24-8-4-2-5-9-24/h2-21H,22H2,1H3.
What are the key properties of 1-[3-(4-chlorophenyl)-5-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]pyrazol-1-yl]ethanone?
1-[3-(4-chlorophenyl)-5-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]pyrazol-1-yl]ethanone has a molecular weight of 545.04 g/mol, XLogP of 7.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]pyrazol-1-yl]ethanone is sourced from PubChem (CID 155519683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).