1-[4-[3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1-phenylpyrazol-3-yl]ethanone

C35H28N6O4 — CID 71551956

IUPAC1-[4-[3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)c1cn(-c2ccccc2)nc1C(C)=O
InChIInChI=1S/C35H28N6O4/c1-21-15-17-27(18-16-21)41-22(2)30(34(44)28-19-39(36-31(28)23(3)42)25-11-7-5-8-12-25)33(38-41)35(45)29-20-40(37-32(29)24(4)43)26-13-9-6-10-14-26/h5-20H,1-4H3
InChIKeyBOOSSDGRJQPRHM-UHFFFAOYSA-N
MW596.65 g/mol
LogP5.73
Rot. Bonds9

About 1-[4-[3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1-phenylpyrazol-3-yl]ethanone

1-[4-[3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1-phenylpyrazol-3-yl]ethanone (PubChem CID 71551956) has the molecular formula C35H28N6O4 and a molecular weight of 596.65 g/mol. Its IUPAC name is 1-[4-[3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1-phenylpyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1-phenylpyrazol-3-yl]ethanone
PubChem CID71551956
Molecular FormulaC35H28N6O4
Molecular Weight596.65 g/mol
Exact Mass596.22
IUPAC Name1-[4-[3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)c1cn(-c2ccccc2)nc1C(C)=O
InChIInChI=1S/C35H28N6O4/c1-21-15-17-27(18-16-21)41-22(2)30(34(44)28-19-39(36-31(28)23(3)42)25-11-7-5-8-12-25)33(38-41)35(45)29-20-40(37-32(29)24(4)43)26-13-9-6-10-14-26/h5-20H,1-4H3
InChIKeyBOOSSDGRJQPRHM-UHFFFAOYSA-N
XLogP5.73
TPSA121.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[4-(4-methylbenzoyl)-1-phenyl-1H-pyrazol-3-yl]ethanone
CID 1214550
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
1-(4-benzoyl-1-phenyl-1H-pyrazol-3-yl)ethanone
CID 45917950
(E)-1-(4-benzoyl-1-phenylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one
CID 45277582
(E)-1-[4-benzoyl-1-(4-methylphenyl)pyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one
CID 45277583

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-[3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1-phenylpyrazol-3-yl]ethanone (CID 71551956) is 1-[4-[3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1-phenylpyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-[3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1-phenylpyrazol-3-yl]ethanone is CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)c1cn(-c2ccccc2)nc1C(C)=O.
What is the InChIKey of 1-[4-[3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
The InChIKey is BOOSSDGRJQPRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N6O4/c1-21-15-17-27(18-16-21)41-22(2)30(34(44)28-19-39(36-31(28)23(3)42)25-11-7-5-8-12-25)33(38-41)35(45)29-20-40(37-32(29)24(4)43)26-13-9-6-10-14-26/h5-20H,1-4H3.
What are the key properties of 1-[4-[3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
1-[4-[3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1-phenylpyrazol-3-yl]ethanone has a molecular weight of 596.65 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-acetyl-1-phenylpyrazole-4-carbonyl)-5-methyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1-phenylpyrazol-3-yl]ethanone is sourced from PubChem (CID 71551956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).