4-[[1-(3,4-dimethylphenyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C31H29N7O2 — CID 166600586

IUPAC4-[[1-(3,4-dimethylphenyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(-n2cc(C(c3c(C)[nH]n(-c4ccccc4)c3=O)c3c(C)[nH]n(-c4ccccc4)c3=O)nn2)cc1C
InChIInChI=1S/C31H29N7O2/c1-19-15-16-25(17-20(19)2)36-18-26(32-35-36)29(27-21(3)33-37(30(27)39)23-11-7-5-8-12-23)28-22(4)34-38(31(28)40)24-13-9-6-10-14-24/h5-18,29,33-34H,1-4H3
InChIKeyFLBFBYWXQJLVSC-UHFFFAOYSA-N
MW531.62 g/mol
LogP4.64
Rot. Bonds6

About 4-[[1-(3,4-dimethylphenyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[[1-(3,4-dimethylphenyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 166600586) has the molecular formula C31H29N7O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 4-[[1-(3,4-dimethylphenyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[[1-(3,4-dimethylphenyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID166600586
Molecular FormulaC31H29N7O2
Molecular Weight531.62 g/mol
Exact Mass531.24
IUPAC Name4-[[1-(3,4-dimethylphenyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(-n2cc(C(c3c(C)[nH]n(-c4ccccc4)c3=O)c3c(C)[nH]n(-c4ccccc4)c3=O)nn2)cc1C
InChIInChI=1S/C31H29N7O2/c1-19-15-16-25(17-20(19)2)36-18-26(32-35-36)29(27-21(3)33-37(30(27)39)23-11-7-5-8-12-23)28-22(4)34-38(31(28)40)24-13-9-6-10-14-24/h5-18,29,33-34H,1-4H3
InChIKeyFLBFBYWXQJLVSC-UHFFFAOYSA-N
XLogP4.64
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 166600590
4-[[6-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-pyridinyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139229959
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
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5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
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5-methyl-4-[2-methyl-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propyl]-2-phenyl-1H-pyrazol-3-one
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2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid
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2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-phenyl-1,2-oxazol-5-yl)methyl]-5-methyl-1H-pyrazol-3-one
CID 132542260
2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one
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CID 50883477

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,4-dimethylphenyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[[1-(3,4-dimethylphenyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 166600586) is 4-[[1-(3,4-dimethylphenyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[[1-(3,4-dimethylphenyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[[1-(3,4-dimethylphenyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1ccc(-n2cc(C(c3c(C)[nH]n(-c4ccccc4)c3=O)c3c(C)[nH]n(-c4ccccc4)c3=O)nn2)cc1C.
What is the InChIKey of 4-[[1-(3,4-dimethylphenyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is FLBFBYWXQJLVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O2/c1-19-15-16-25(17-20(19)2)36-18-26(32-35-36)29(27-21(3)33-37(30(27)39)23-11-7-5-8-12-23)28-22(4)34-38(31(28)40)24-13-9-6-10-14-24/h5-18,29,33-34H,1-4H3.
What are the key properties of 4-[[1-(3,4-dimethylphenyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[[1-(3,4-dimethylphenyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 531.62 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,4-dimethylphenyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 166600586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).