1-[4-[4-[3,4-bis(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methylpyrazol-1-yl]benzoyl]-1-phenylpyrazol-3-yl]ethanone

C46H34N8O6 — CID 139236275

IUPAC1-[4-[4-[3,4-bis(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methylpyrazol-1-yl]benzoyl]-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccc(-n2nc(C(=O)c3cn(-c4ccccc4)nc3C(C)=O)c(C(=O)c3cn(-c4ccccc4)nc3C(C)=O)c2C)cc1
InChIInChI=1S/C46H34N8O6/c1-27-39(45(59)37-25-52(48-41(37)29(3)56)33-16-10-6-11-17-33)43(46(60)38-26-53(49-42(38)30(4)57)34-18-12-7-13-19-34)50-54(27)35-22-20-31(21-23-35)44(58)36-24-51(47-40(36)28(2)55)32-14-8-5-9-15-32/h5-26H,1-4H3
InChIKeyCQXDPJRFOCQXOZ-UHFFFAOYSA-N
MW794.83 g/mol
LogP7.04
Rot. Bonds13

About 1-[4-[4-[3,4-bis(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methylpyrazol-1-yl]benzoyl]-1-phenylpyrazol-3-yl]ethanone

1-[4-[4-[3,4-bis(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methylpyrazol-1-yl]benzoyl]-1-phenylpyrazol-3-yl]ethanone (PubChem CID 139236275) has the molecular formula C46H34N8O6 and a molecular weight of 794.83 g/mol. Its IUPAC name is 1-[4-[4-[3,4-bis(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methylpyrazol-1-yl]benzoyl]-1-phenylpyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[3,4-bis(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methylpyrazol-1-yl]benzoyl]-1-phenylpyrazol-3-yl]ethanone
PubChem CID139236275
Molecular FormulaC46H34N8O6
Molecular Weight794.83 g/mol
Exact Mass794.26
IUPAC Name1-[4-[4-[3,4-bis(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methylpyrazol-1-yl]benzoyl]-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccc(-n2nc(C(=O)c3cn(-c4ccccc4)nc3C(C)=O)c(C(=O)c3cn(-c4ccccc4)nc3C(C)=O)c2C)cc1
InChIInChI=1S/C46H34N8O6/c1-27-39(45(59)37-25-52(48-41(37)29(3)56)33-16-10-6-11-17-33)43(46(60)38-26-53(49-42(38)30(4)57)34-18-12-7-13-19-34)50-54(27)35-22-20-31(21-23-35)44(58)36-24-51(47-40(36)28(2)55)32-14-8-5-9-15-32/h5-26H,1-4H3
InChIKeyCQXDPJRFOCQXOZ-UHFFFAOYSA-N
XLogP7.04
TPSA173.70 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.83
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Related Compounds

3-[3-(4-Cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile
CID 50905594
3-(3-Acetyl-1-phenylpyrazole-4-carbonyl)-1,5-diphenylpyrazole-4-carbonitrile
CID 50908384
1-[4-Benzoyl-1-(4-methylphenyl)pyrazol-3-yl]ethanone
CID 45277413
1-[4-[4-Benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
CID 45277743
1-[4-[4-Benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
CID 45277744
1-[4-[4-Benzoyl-1-(4-nitrophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
CID 45277745
1-[4-[4-(4-Benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
CID 45277905
1-[4-[4-[4-Benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
CID 45278058
(E)-1-[4-benzoyl-1-(4-methylphenyl)pyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one
CID 45277583
(E)-1-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one
CID 45277746
(E)-1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one
CID 45277747
1-[4-[4-[4-Benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
CID 45277906

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3,4-bis(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methylpyrazol-1-yl]benzoyl]-1-phenylpyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-[4-[3,4-bis(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methylpyrazol-1-yl]benzoyl]-1-phenylpyrazol-3-yl]ethanone (CID 139236275) is 1-[4-[4-[3,4-bis(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methylpyrazol-1-yl]benzoyl]-1-phenylpyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[3,4-bis(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methylpyrazol-1-yl]benzoyl]-1-phenylpyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-[4-[3,4-bis(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methylpyrazol-1-yl]benzoyl]-1-phenylpyrazol-3-yl]ethanone is CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccc(-n2nc(C(=O)c3cn(-c4ccccc4)nc3C(C)=O)c(C(=O)c3cn(-c4ccccc4)nc3C(C)=O)c2C)cc1.
What is the InChIKey of 1-[4-[4-[3,4-bis(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methylpyrazol-1-yl]benzoyl]-1-phenylpyrazol-3-yl]ethanone?
The InChIKey is CQXDPJRFOCQXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N8O6/c1-27-39(45(59)37-25-52(48-41(37)29(3)56)33-16-10-6-11-17-33)43(46(60)38-26-53(49-42(38)30(4)57)34-18-12-7-13-19-34)50-54(27)35-22-20-31(21-23-35)44(58)36-24-51(47-40(36)28(2)55)32-14-8-5-9-15-32/h5-26H,1-4H3.
What are the key properties of 1-[4-[4-[3,4-bis(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methylpyrazol-1-yl]benzoyl]-1-phenylpyrazol-3-yl]ethanone?
1-[4-[4-[3,4-bis(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methylpyrazol-1-yl]benzoyl]-1-phenylpyrazol-3-yl]ethanone has a molecular weight of 794.83 g/mol, XLogP of 7.04, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3,4-bis(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methylpyrazol-1-yl]benzoyl]-1-phenylpyrazol-3-yl]ethanone is sourced from PubChem (CID 139236275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).