4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-methylbenzoic acid

C19H15Cl2F3N2O2 — CID 67217994

IUPAC4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=NN(C)C(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O
InChIInChI=1S/C19H15Cl2F3N2O2/c1-10-5-11(3-4-15(10)17(27)28)16-9-18(19(22,23)24,26(2)25-16)12-6-13(20)8-14(21)7-12/h3-8H,9H2,1-2H3,(H,27,28)
InChIKeyGEMLRDVOHYNNPV-UHFFFAOYSA-N
MW431.24 g/mol
LogP5.50
Rot. Bonds3

About 4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-methylbenzoic acid

4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-methylbenzoic acid (PubChem CID 67217994) has the molecular formula C19H15Cl2F3N2O2 and a molecular weight of 431.24 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-methylbenzoic acid
PubChem CID67217994
Molecular FormulaC19H15Cl2F3N2O2
Molecular Weight431.24 g/mol
Exact Mass430.05
IUPAC Name4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=NN(C)C(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O
InChIInChI=1S/C19H15Cl2F3N2O2/c1-10-5-11(3-4-15(10)17(27)28)16-9-18(19(22,23)24,26(2)25-16)12-6-13(20)8-14(21)7-12/h3-8H,9H2,1-2H3,(H,27,28)
InChIKeyGEMLRDVOHYNNPV-UHFFFAOYSA-N
XLogP5.50
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.24
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chlorophenyl)-[5-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 5111662
4-(5-(3,5-Dichlorophenyl)-5-(tri fluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoic acid
CID 23159811
4-[5-(3,5-Dichloro-phenyl)-2-methyl-5-trifluoromethyl-2,5-dihydro-isoxazol-3-yl]-2-methyl-benzoic acid
CID 53371506
2-methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]benzoic acid
CID 58270996
4-[5-(3,5-Dichlorophenyl)-4,4-difluoro-5-methyl-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 58338624
4-[5-(3,5-dichlorophenyl)-4-fluoro-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 58338625
4-[(4Z)-5-(3,5-dichlorophenyl)-4-ethylidene-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 58498031
4-[5-(3,5-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 66986389
4-[5-(3,5-Dichloro-phenyl)-4-ethylidene-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-2-methyl-benzoic acid
CID 67004102
methyl 2-(acetyloxymethyl)-5-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzoate
CID 67044106
4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-(hydroxymethyl)-N-methylbenzamide
CID 67044115
methyl 2-(acetyloxymethyl)-4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzoate
CID 67044121

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-methylbenzoic acid (CID 67217994) is 4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-methylbenzoic acid is Cc1cc(C2=NN(C)C(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-methylbenzoic acid?
The InChIKey is GEMLRDVOHYNNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F3N2O2/c1-10-5-11(3-4-15(10)17(27)28)16-9-18(19(22,23)24,26(2)25-16)12-6-13(20)8-14(21)7-12/h3-8H,9H2,1-2H3,(H,27,28).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-methylbenzoic acid?
4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-methylbenzoic acid has a molecular weight of 431.24 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 67217994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).