1-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C27H23ClN4O2 — CID 46912850

IUPAC1-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C27H23ClN4O2/c1-18(33)32-26(16-25(29-32)19-10-14-23(34-2)15-11-19)24-17-31(22-6-4-3-5-7-22)30-27(24)20-8-12-21(28)13-9-20/h3-15,17,26H,16H2,1-2H3
InChIKeyCHIRQGSMASSQAS-UHFFFAOYSA-N
MW470.96 g/mol
LogP5.90
Rot. Bonds5

About 1-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 46912850) has the molecular formula C27H23ClN4O2 and a molecular weight of 470.96 g/mol. Its IUPAC name is 1-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID46912850
Molecular FormulaC27H23ClN4O2
Molecular Weight470.96 g/mol
Exact Mass470.15
IUPAC Name1-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C27H23ClN4O2/c1-18(33)32-26(16-25(29-32)19-10-14-23(34-2)15-11-19)24-17-31(22-6-4-3-5-7-22)30-27(24)20-8-12-21(28)13-9-20/h3-15,17,26H,16H2,1-2H3
InChIKeyCHIRQGSMASSQAS-UHFFFAOYSA-N
XLogP5.90
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 46912850) is 1-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(C)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 1-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is CHIRQGSMASSQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O2/c1-18(33)32-26(16-25(29-32)19-10-14-23(34-2)15-11-19)24-17-31(22-6-4-3-5-7-22)30-27(24)20-8-12-21(28)13-9-20/h3-15,17,26H,16H2,1-2H3.
What are the key properties of 1-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 470.96 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 46912850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).