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

C39H28N6O4 — CID 45277906

IUPAC1-[4-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C39H28N6O4/c1-25-18-20-30(21-19-25)45-23-32(37(47)27-12-6-3-7-13-27)35(41-45)39(49)33-24-44(29-16-10-5-11-17-29)42-36(33)38(48)31-22-43(40-34(31)26(2)46)28-14-8-4-9-15-28/h3-24H,1-2H3
InChIKeyBPLOGUVUEKYGFE-UHFFFAOYSA-N
MW644.69 g/mol
LogP6.45
Rot. Bonds10

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

1-[4-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone (PubChem CID 45277906) has the molecular formula C39H28N6O4 and a molecular weight of 644.69 g/mol. Its IUPAC name is 1-[4-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
PubChem CID45277906
Molecular FormulaC39H28N6O4
Molecular Weight644.69 g/mol
Exact Mass644.22
IUPAC Name1-[4-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C39H28N6O4/c1-25-18-20-30(21-19-25)45-23-32(37(47)27-12-6-3-7-13-27)35(41-45)39(49)33-24-44(29-16-10-5-11-17-29)42-36(33)38(48)31-22-43(40-34(31)26(2)46)28-14-8-4-9-15-28/h3-24H,1-2H3
InChIKeyBPLOGUVUEKYGFE-UHFFFAOYSA-N
XLogP6.45
TPSA121.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.69
LogP ≤ 56.45
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-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone (CID 45277906) is 1-[4-[4-[4-benzoyl-1-(4-methylphenyl)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-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-[4-[4-benzoyl-1-(4-methylphenyl)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(C)cc2)cc1C(=O)c1ccccc1.
What is the InChIKey of 1-[4-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
The InChIKey is BPLOGUVUEKYGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N6O4/c1-25-18-20-30(21-19-25)45-23-32(37(47)27-12-6-3-7-13-27)35(41-45)39(49)33-24-44(29-16-10-5-11-17-29)42-36(33)38(48)31-22-43(40-34(31)26(2)46)28-14-8-4-9-15-28/h3-24H,1-2H3.
What are the key properties of 1-[4-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
1-[4-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone has a molecular weight of 644.69 g/mol, XLogP of 6.45, 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-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone is sourced from PubChem (CID 45277906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).