1-[4-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone

C38H25ClN6O4 — CID 45278058

IUPAC1-[4-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C38H25ClN6O4/c1-24(46)33-30(21-43(40-33)27-13-7-3-8-14-27)37(48)35-32(23-44(42-35)28-15-9-4-10-16-28)38(49)34-31(36(47)25-11-5-2-6-12-25)22-45(41-34)29-19-17-26(39)18-20-29/h2-23H,1H3
InChIKeyMYAWNOWGUNFBCO-UHFFFAOYSA-N
MW665.11 g/mol
LogP6.79
Rot. Bonds10

About 1-[4-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone

1-[4-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone (PubChem CID 45278058) has the molecular formula C38H25ClN6O4 and a molecular weight of 665.11 g/mol. Its IUPAC name is 1-[4-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
PubChem CID45278058
Molecular FormulaC38H25ClN6O4
Molecular Weight665.11 g/mol
Exact Mass664.16
IUPAC Name1-[4-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C38H25ClN6O4/c1-24(46)33-30(21-43(40-33)27-13-7-3-8-14-27)37(48)35-32(23-44(42-35)28-15-9-4-10-16-28)38(49)34-31(36(47)25-11-5-2-6-12-25)22-45(41-34)29-19-17-26(39)18-20-29/h2-23H,1H3
InChIKeyMYAWNOWGUNFBCO-UHFFFAOYSA-N
XLogP6.79
TPSA121.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.11
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone (CID 45278058) is 1-[4-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone is CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1ccccc1.
What is the InChIKey of 1-[4-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
The InChIKey is MYAWNOWGUNFBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25ClN6O4/c1-24(46)33-30(21-43(40-33)27-13-7-3-8-14-27)37(48)35-32(23-44(42-35)28-15-9-4-10-16-28)38(49)34-31(36(47)25-11-5-2-6-12-25)22-45(41-34)29-19-17-26(39)18-20-29/h2-23H,1H3.
What are the key properties of 1-[4-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
1-[4-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone has a molecular weight of 665.11 g/mol, XLogP of 6.79, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone is sourced from PubChem (CID 45278058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).