[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2,5-dichlorobenzoate

C23H15Cl3N2O2 — CID 2524417

IUPAC[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2,5-dichlorobenzoate
SMILESO=C(OCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C23H15Cl3N2O2/c24-17-8-6-15(7-9-17)22-16(13-28(27-22)19-4-2-1-3-5-19)14-30-23(29)20-12-18(25)10-11-21(20)26/h1-13H,14H2
InChIKeyAWDZDOYYZGRTOB-UHFFFAOYSA-N
MW457.74 g/mol
LogP6.86
Rot. Bonds5

About [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2,5-dichlorobenzoate

[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2,5-dichlorobenzoate (PubChem CID 2524417) has the molecular formula C23H15Cl3N2O2 and a molecular weight of 457.74 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2,5-dichlorobenzoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2,5-dichlorobenzoate
PubChem CID2524417
Molecular FormulaC23H15Cl3N2O2
Molecular Weight457.74 g/mol
Exact Mass456.02
IUPAC Name[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2,5-dichlorobenzoate
SMILESO=C(OCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C23H15Cl3N2O2/c24-17-8-6-15(7-9-17)22-16(13-28(27-22)19-4-2-1-3-5-19)14-30-23(29)20-12-18(25)10-11-21(20)26/h1-13H,14H2
InChIKeyAWDZDOYYZGRTOB-UHFFFAOYSA-N
XLogP6.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.74
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2,5-dichlorobenzoate?
The IUPAC name of [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2,5-dichlorobenzoate (CID 2524417) is [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2,5-dichlorobenzoate.
What is the SMILES notation for [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2,5-dichlorobenzoate?
The canonical SMILES for [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2,5-dichlorobenzoate is O=C(OCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1cc(Cl)ccc1Cl.
What is the InChIKey of [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2,5-dichlorobenzoate?
The InChIKey is AWDZDOYYZGRTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl3N2O2/c24-17-8-6-15(7-9-17)22-16(13-28(27-22)19-4-2-1-3-5-19)14-30-23(29)20-12-18(25)10-11-21(20)26/h1-13H,14H2.
What are the key properties of [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2,5-dichlorobenzoate?
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2,5-dichlorobenzoate has a molecular weight of 457.74 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2,5-dichlorobenzoate is sourced from PubChem (CID 2524417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).