3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]benzoic acid

C24H16Cl3N3O3 — CID 164599675

IUPAC3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]benzoic acid
SMILESCc1c(C(=O)Nc2cccc(C(=O)O)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H16Cl3N3O3/c1-13-21(23(31)28-18-4-2-3-15(11-18)24(32)33)29-30(20-10-9-17(26)12-19(20)27)22(13)14-5-7-16(25)8-6-14/h2-12H,1H3,(H,28,31)(H,32,33)
InChIKeyPNTSEFZEZFEFFV-UHFFFAOYSA-N
MW500.77 g/mol
LogP6.76
Rot. Bonds5

About 3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]benzoic acid

3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]benzoic acid (PubChem CID 164599675) has the molecular formula C24H16Cl3N3O3 and a molecular weight of 500.77 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]benzoic acid
PubChem CID164599675
Molecular FormulaC24H16Cl3N3O3
Molecular Weight500.77 g/mol
Exact Mass499.03
IUPAC Name3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]benzoic acid
SMILESCc1c(C(=O)Nc2cccc(C(=O)O)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H16Cl3N3O3/c1-13-21(23(31)28-18-4-2-3-15(11-18)24(32)33)29-30(20-10-9-17(26)12-19(20)27)22(13)14-5-7-16(25)8-6-14/h2-12H,1H3,(H,28,31)(H,32,33)
InChIKeyPNTSEFZEZFEFFV-UHFFFAOYSA-N
XLogP6.76
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.77
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(2-hydroxyethylcarbamoyl)phenyl]-4-methylpyrazole-3-carboxamide
CID 177252995
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-4-methylpyrazole-3-carboxamide
CID 23652126
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 23652282
methyl 5-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]pyridine-3-carboxylate
CID 164599702
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbohydrazide;ethane
CID 143858232
N-(aminomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 69235606
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[4-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]phenyl]pyrazole-3-carboxamide
CID 177253007
4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid
CID 155542177
1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbohydrazide
CID 59703686
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4-methylpyrazole-3-carboxamide
CID 146001161
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone
CID 71654208
2-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 24748688

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]benzoic acid (CID 164599675) is 3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]benzoic acid is Cc1c(C(=O)Nc2cccc(C(=O)O)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]benzoic acid?
The InChIKey is PNTSEFZEZFEFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl3N3O3/c1-13-21(23(31)28-18-4-2-3-15(11-18)24(32)33)29-30(20-10-9-17(26)12-19(20)27)22(13)14-5-7-16(25)8-6-14/h2-12H,1H3,(H,28,31)(H,32,33).
What are the key properties of 3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]benzoic acid?
3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]benzoic acid has a molecular weight of 500.77 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 164599675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).