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

C27H23Cl2N5O3 — CID 156847522

IUPAC2-[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
SMILESC[C@@H](c1ccc(Cl)cc1)n1nc(N2C[C@@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)n(CC(=O)O)c1=O
InChIInChI=1S/C27H23Cl2N5O3/c1-17(18-7-11-21(28)12-8-18)34-27(37)32(16-24(35)36)26(31-34)33-15-23(19-5-3-2-4-6-19)25(30-33)20-9-13-22(29)14-10-20/h2-14,17,23H,15-16H2,1H3,(H,35,36)/t17-,23-/m0/s1
InChIKeyWDLHNCFFNOBLSR-SBUREZEXSA-N
MW536.42 g/mol
LogP5.05
Rot. Bonds7

About 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

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 (PubChem CID 156847522) has the molecular formula C27H23Cl2N5O3 and a molecular weight of 536.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID156847522
Molecular FormulaC27H23Cl2N5O3
Molecular Weight536.42 g/mol
Exact Mass535.12
IUPAC Name2-[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
SMILESC[C@@H](c1ccc(Cl)cc1)n1nc(N2C[C@@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)n(CC(=O)O)c1=O
InChIInChI=1S/C27H23Cl2N5O3/c1-17(18-7-11-21(28)12-8-18)34-27(37)32(16-24(35)36)26(31-34)33-15-23(19-5-3-2-4-6-19)25(30-33)20-9-13-22(29)14-10-20/h2-14,17,23H,15-16H2,1H3,(H,35,36)/t17-,23-/m0/s1
InChIKeyWDLHNCFFNOBLSR-SBUREZEXSA-N
XLogP5.05
TPSA92.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.42
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
[(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
5-(4-chlorophenyl)-N',N'-dimethyl-4-phenyl-3,4-dihydropyrazole-2-carbohydrazide
CID 50902304
2-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]ethanamine
CID 18407264
5-(4-chlorophenyl)-N'-methyl-N-(pentan-3-ylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 22267361
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
methyl (2S)-2-[[4-[(4R)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-phenylacetate
CID 162385658
5-(4-chlorophenyl)-N-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide;ethane
CID 166135609

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](c1ccc(Cl)cc1)n1nc(N2C[C@@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)n(CC(=O)O)c1=O.
What is the InChIKey of 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?
The InChIKey is WDLHNCFFNOBLSR-SBUREZEXSA-N. The full InChI is InChI=1S/C27H23Cl2N5O3/c1-17(18-7-11-21(28)12-8-18)34-27(37)32(16-24(35)36)26(31-34)33-15-23(19-5-3-2-4-6-19)25(30-33)20-9-13-22(29)14-10-20/h2-14,17,23H,15-16H2,1H3,(H,35,36)/t17-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 536.42 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156847522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).