5-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one

C26H24ClN5O2 — CID 156847569

IUPAC5-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(Cn2nc(N3CC(c4ccccc4)C(c4ccc(Cl)cc4)=N3)n(C)c2=O)cc1
InChIInChI=1S/C26H24ClN5O2/c1-30-25(29-32(26(30)33)16-18-8-14-22(34-2)15-9-18)31-17-23(19-6-4-3-5-7-19)24(28-31)20-10-12-21(27)13-11-20/h3-15,23H,16-17H2,1-2H3
InChIKeyQCVDZHNOMHYILJ-UHFFFAOYSA-N
MW473.96 g/mol
LogP4.30
Rot. Bonds6

About 5-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one

5-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 156847569) has the molecular formula C26H24ClN5O2 and a molecular weight of 473.96 g/mol. Its IUPAC name is 5-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID156847569
Molecular FormulaC26H24ClN5O2
Molecular Weight473.96 g/mol
Exact Mass473.16
IUPAC Name5-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(Cn2nc(N3CC(c4ccccc4)C(c4ccc(Cl)cc4)=N3)n(C)c2=O)cc1
InChIInChI=1S/C26H24ClN5O2/c1-30-25(29-32(26(30)33)16-18-8-14-22(34-2)15-9-18)31-17-23(19-6-4-3-5-7-19)24(28-31)20-10-12-21(27)13-11-20/h3-15,23H,16-17H2,1-2H3
InChIKeyQCVDZHNOMHYILJ-UHFFFAOYSA-N
XLogP4.30
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
CID 156847461
5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazol-3-one
CID 156847423
2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetic acid
CID 156847522
2-[1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-5-oxo-1,2,4-triazol-4-yl]acetamide
CID 156847600
2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]ethanamine
CID 18407264
2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 134087386
[(1S)-2-methoxy-2-oxo-1-phenylethyl] 2-chloro-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxylate
CID 162533006
(2S)-3-(4-chlorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-phenyl-2H-pyrrol-5-one
CID 94071913
ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 162385533
3-diazo-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrolidin-2-one
CID 167436856
methyl 4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(3,3-difluoroazetidin-1-yl)pyrimidine-5-carboxylate
CID 162385575
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-(4-chlorophenoxy)-4-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]pyrimidine-5-carboxamide
CID 162385568

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one (CID 156847569) is 5-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one is COc1ccc(Cn2nc(N3CC(c4ccccc4)C(c4ccc(Cl)cc4)=N3)n(C)c2=O)cc1.
What is the InChIKey of 5-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is QCVDZHNOMHYILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O2/c1-30-25(29-32(26(30)33)16-18-8-14-22(34-2)15-9-18)31-17-23(19-6-4-3-5-7-19)24(28-31)20-10-12-21(27)13-11-20/h3-15,23H,16-17H2,1-2H3.
What are the key properties of 5-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
5-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 473.96 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 156847569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).