2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one

C27H22Cl2N4O2 — CID 3110265

IUPAC2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)C1C(c1ccccc1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C27H22Cl2N4O2/c1-16-23(26(34)32(30-16)21-12-8-19(28)9-13-21)25(18-6-4-3-5-7-18)24-17(2)31-33(27(24)35)22-14-10-20(29)11-15-22/h3-15,23,25,31H,1-2H3
InChIKeyWMRVRHOMCOZZMZ-UHFFFAOYSA-N
MW505.41 g/mol
LogP5.95
Rot. Bonds5

About 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one

2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 3110265) has the molecular formula C27H22Cl2N4O2 and a molecular weight of 505.41 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one
PubChem CID3110265
Molecular FormulaC27H22Cl2N4O2
Molecular Weight505.41 g/mol
Exact Mass504.11
IUPAC Name2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2)C(=O)C1C(c1ccccc1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C27H22Cl2N4O2/c1-16-23(26(34)32(30-16)21-12-8-19(28)9-13-21)25(18-6-4-3-5-7-18)24-17(2)31-33(27(24)35)22-14-10-20(29)11-15-22/h3-15,23,25,31H,1-2H3
InChIKeyWMRVRHOMCOZZMZ-UHFFFAOYSA-N
XLogP5.95
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one (CID 3110265) is 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc(Cl)cc2)C(=O)C1C(c1ccccc1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is WMRVRHOMCOZZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O2/c1-16-23(26(34)32(30-16)21-12-8-19(28)9-13-21)25(18-6-4-3-5-7-18)24-17(2)31-33(27(24)35)22-14-10-20(29)11-15-22/h3-15,23,25,31H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one?
2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 505.41 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-phenylmethyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 3110265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).