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

C26H24ClN5O — CID 156847461

IUPAC5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1ccc(Cn2nc(N3C[C@H](c4ccccc4)C(c4ccc(Cl)cc4)=N3)n(C)c2=O)cc1
InChIInChI=1S/C26H24ClN5O/c1-18-8-10-19(11-9-18)16-32-26(33)30(2)25(29-32)31-17-23(20-6-4-3-5-7-20)24(28-31)21-12-14-22(27)15-13-21/h3-15,23H,16-17H2,1-2H3/t23-/m1/s1
InChIKeyWTVJAXPJCJTLFX-HSZRJFAPSA-N
MW457.97 g/mol
LogP4.60
Rot. Bonds5

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

5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 156847461) has the molecular formula C26H24ClN5O and a molecular weight of 457.97 g/mol. Its IUPAC name is 5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
PubChem CID156847461
Molecular FormulaC26H24ClN5O
Molecular Weight457.97 g/mol
Exact Mass457.17
IUPAC Name5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1ccc(Cn2nc(N3C[C@H](c4ccccc4)C(c4ccc(Cl)cc4)=N3)n(C)c2=O)cc1
InChIInChI=1S/C26H24ClN5O/c1-18-8-10-19(11-9-18)16-32-26(33)30(2)25(29-32)31-17-23(20-6-4-3-5-7-20)24(28-31)21-12-14-22(27)15-13-21/h3-15,23H,16-17H2,1-2H3/t23-/m1/s1
InChIKeyWTVJAXPJCJTLFX-HSZRJFAPSA-N
XLogP4.60
TPSA55.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.97
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[3-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-1-(oxan-4-ylmethyl)-5-oxo-1,2,4-triazol-4-yl]propanamide
CID 156847509
2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 134087386
2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]ethanamine
CID 18407264
5-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 23231127
5-(4-chlorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidoyl chloride
CID 165011025
2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
CID 1482006
ethyl 4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 162385533
5-(4-chlorophenyl)-N',N'-dimethyl-4-phenyl-3,4-dihydropyrazole-2-carbohydrazide
CID 50902304

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 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) is 5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one is Cc1ccc(Cn2nc(N3C[C@H](c4ccccc4)C(c4ccc(Cl)cc4)=N3)n(C)c2=O)cc1.
What is the InChIKey of 5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is WTVJAXPJCJTLFX-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24ClN5O/c1-18-8-10-19(11-9-18)16-32-26(33)30(2)25(29-32)31-17-23(20-6-4-3-5-7-20)24(28-31)21-12-14-22(27)15-13-21/h3-15,23H,16-17H2,1-2H3/t23-/m1/s1.
What are the key properties of 5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one?
5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 457.97 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-4-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 156847461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).