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

C28H29N7O2S — CID 166600574

IUPAC5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(thian-4-yl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1cn(C2CCSCC2)nn1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C28H29N7O2S/c1-18-24(27(36)34(30-18)21-9-5-3-6-10-21)26(23-17-33(32-29-23)20-13-15-38-16-14-20)25-19(2)31-35(28(25)37)22-11-7-4-8-12-22/h3-12,17,20,26,30-31H,13-16H2,1-2H3
InChIKeyJFFGGAORQFAKFL-UHFFFAOYSA-N
MW527.65 g/mol
LogP4.10
Rot. Bonds6

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

5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(thian-4-yl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 166600574) has the molecular formula C28H29N7O2S and a molecular weight of 527.65 g/mol. Its IUPAC name is 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(thian-4-yl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(thian-4-yl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID166600574
Molecular FormulaC28H29N7O2S
Molecular Weight527.65 g/mol
Exact Mass527.21
IUPAC Name5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(thian-4-yl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1cn(C2CCSCC2)nn1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C28H29N7O2S/c1-18-24(27(36)34(30-18)21-9-5-3-6-10-21)26(23-17-33(32-29-23)20-13-15-38-16-14-20)25-19(2)31-35(28(25)37)22-11-7-4-8-12-22/h3-12,17,20,26,30-31H,13-16H2,1-2H3
InChIKeyJFFGGAORQFAKFL-UHFFFAOYSA-N
XLogP4.10
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(thian-4-yl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(thian-4-yl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one (CID 166600574) is 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(thian-4-yl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(thian-4-yl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(thian-4-yl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cn(C2CCSCC2)nn1)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(thian-4-yl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is JFFGGAORQFAKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2S/c1-18-24(27(36)34(30-18)21-9-5-3-6-10-21)26(23-17-33(32-29-23)20-13-15-38-16-14-20)25-19(2)31-35(28(25)37)22-11-7-4-8-12-22/h3-12,17,20,26,30-31H,13-16H2,1-2H3.
What are the key properties of 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(thian-4-yl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one?
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(thian-4-yl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 527.65 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[1-(thian-4-yl)triazol-4-yl]methyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 166600574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).