2-[1-(2,4-dichlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-5-(4-methylphenyl)pyrazol-4-yl]acetic acid

C25H18Cl2FN3O3 — CID 69228719

IUPAC2-[1-(2,4-dichlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-5-(4-methylphenyl)pyrazol-4-yl]acetic acid
SMILESCc1ccc(-c2c(CC(=O)O)c(C(=O)Nc3ccc(F)cc3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H18Cl2FN3O3/c1-14-2-4-15(5-3-14)24-19(13-22(32)33)23(25(34)29-18-9-7-17(28)8-10-18)30-31(24)21-11-6-16(26)12-20(21)27/h2-12H,13H2,1H3,(H,29,34)(H,32,33)
InChIKeyQJOPTQPFAJMDBS-UHFFFAOYSA-N
MW498.34 g/mol
LogP6.17
Rot. Bonds6

About 2-[1-(2,4-dichlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-5-(4-methylphenyl)pyrazol-4-yl]acetic acid

2-[1-(2,4-dichlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-5-(4-methylphenyl)pyrazol-4-yl]acetic acid (PubChem CID 69228719) has the molecular formula C25H18Cl2FN3O3 and a molecular weight of 498.34 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-5-(4-methylphenyl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-5-(4-methylphenyl)pyrazol-4-yl]acetic acid
PubChem CID69228719
Molecular FormulaC25H18Cl2FN3O3
Molecular Weight498.34 g/mol
Exact Mass497.07
IUPAC Name2-[1-(2,4-dichlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-5-(4-methylphenyl)pyrazol-4-yl]acetic acid
SMILESCc1ccc(-c2c(CC(=O)O)c(C(=O)Nc3ccc(F)cc3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H18Cl2FN3O3/c1-14-2-4-15(5-3-14)24-19(13-22(32)33)23(25(34)29-18-9-7-17(28)8-10-18)30-31(24)21-11-6-16(26)12-20(21)27/h2-12H,13H2,1H3,(H,29,34)(H,32,33)
InChIKeyQJOPTQPFAJMDBS-UHFFFAOYSA-N
XLogP6.17
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.34
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-4-methylpyrazole-3-carboxamide
CID 23652126
5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)-N-(4-fluorophenyl)pyrazole-3-carboxamide
CID 71072303
4-(2-amino-2-iminoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-(4-fluorophenyl)pyrazole-3-carboxamide
CID 25027058
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[(4-fluorophenyl)methylcarbamoyl]pyrazol-4-yl]acetic acid
CID 69228973
2-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 24748688
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 23652282
1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbohydrazide
CID 59703686
2-[1-(2,4-dichlorophenyl)-3,5-diphenylpyrazol-4-yl]acetic acid
CID 20542736
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[4-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]phenyl]pyrazole-3-carboxamide
CID 177253007
3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]benzoic acid
CID 164599675
methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate
CID 19356254
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-N-(2-trimethylsilylethyl)pyrazole-3-carboxamide
CID 86567497

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-5-(4-methylphenyl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-5-(4-methylphenyl)pyrazol-4-yl]acetic acid (CID 69228719) is 2-[1-(2,4-dichlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-5-(4-methylphenyl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-5-(4-methylphenyl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-5-(4-methylphenyl)pyrazol-4-yl]acetic acid is Cc1ccc(-c2c(CC(=O)O)c(C(=O)Nc3ccc(F)cc3)nn2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-5-(4-methylphenyl)pyrazol-4-yl]acetic acid?
The InChIKey is QJOPTQPFAJMDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2FN3O3/c1-14-2-4-15(5-3-14)24-19(13-22(32)33)23(25(34)29-18-9-7-17(28)8-10-18)30-31(24)21-11-6-16(26)12-20(21)27/h2-12H,13H2,1H3,(H,29,34)(H,32,33).
What are the key properties of 2-[1-(2,4-dichlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-5-(4-methylphenyl)pyrazol-4-yl]acetic acid?
2-[1-(2,4-dichlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-5-(4-methylphenyl)pyrazol-4-yl]acetic acid has a molecular weight of 498.34 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-5-(4-methylphenyl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 69228719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).