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

C36H30N6O4 — CID 71551959

IUPAC1-[4-[3-[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methyl-1-phenylpyrazole-4-carbonyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1nn(-c2ccccc2)c(C)c1C(=O)c1cn(-c2ccc(C)cc2)nc1C(C)=O
InChIInChI=1S/C36H30N6O4/c1-21-11-15-26(16-12-21)40-19-29(32(37-40)24(4)43)35(45)31-23(3)42(28-9-7-6-8-10-28)39-34(31)36(46)30-20-41(38-33(30)25(5)44)27-17-13-22(2)14-18-27/h6-20H,1-5H3
InChIKeyYZYSAHWNDRAFSG-UHFFFAOYSA-N
MW610.67 g/mol
LogP6.04
Rot. Bonds9

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

1-[4-[3-[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methyl-1-phenylpyrazole-4-carbonyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone (PubChem CID 71551959) has the molecular formula C36H30N6O4 and a molecular weight of 610.67 g/mol. Its IUPAC name is 1-[4-[3-[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methyl-1-phenylpyrazole-4-carbonyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methyl-1-phenylpyrazole-4-carbonyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone
PubChem CID71551959
Molecular FormulaC36H30N6O4
Molecular Weight610.67 g/mol
Exact Mass610.23
IUPAC Name1-[4-[3-[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methyl-1-phenylpyrazole-4-carbonyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1nn(-c2ccccc2)c(C)c1C(=O)c1cn(-c2ccc(C)cc2)nc1C(C)=O
InChIInChI=1S/C36H30N6O4/c1-21-11-15-26(16-12-21)40-19-29(32(37-40)24(4)43)35(45)31-23(3)42(28-9-7-6-8-10-28)39-34(31)36(46)30-20-41(38-33(30)25(5)44)27-17-13-22(2)14-18-27/h6-20H,1-5H3
InChIKeyYZYSAHWNDRAFSG-UHFFFAOYSA-N
XLogP6.04
TPSA121.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.67
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methyl-1-phenylpyrazole-4-carbonyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-[3-[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methyl-1-phenylpyrazole-4-carbonyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone (CID 71551959) is 1-[4-[3-[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methyl-1-phenylpyrazole-4-carbonyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methyl-1-phenylpyrazole-4-carbonyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-[3-[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methyl-1-phenylpyrazole-4-carbonyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone is CC(=O)c1nn(-c2ccc(C)cc2)cc1C(=O)c1nn(-c2ccccc2)c(C)c1C(=O)c1cn(-c2ccc(C)cc2)nc1C(C)=O.
What is the InChIKey of 1-[4-[3-[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methyl-1-phenylpyrazole-4-carbonyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone?
The InChIKey is YZYSAHWNDRAFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N6O4/c1-21-11-15-26(16-12-21)40-19-29(32(37-40)24(4)43)35(45)31-23(3)42(28-9-7-6-8-10-28)39-34(31)36(46)30-20-41(38-33(30)25(5)44)27-17-13-22(2)14-18-27/h6-20H,1-5H3.
What are the key properties of 1-[4-[3-[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methyl-1-phenylpyrazole-4-carbonyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone?
1-[4-[3-[3-acetyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-5-methyl-1-phenylpyrazole-4-carbonyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone has a molecular weight of 610.67 g/mol, XLogP of 6.04, 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-(4-methylphenyl)pyrazole-4-carbonyl]-5-methyl-1-phenylpyrazole-4-carbonyl]-1-(4-methylphenyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 71551959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).