2-chloro-5-[3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]benzoic acid

C18H12Cl4N2O2 — CID 50884427

IUPAC2-chloro-5-[3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]benzoic acid
SMILESCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(C)c1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C18H12Cl4N2O2/c1-8-16(10-3-4-13(20)12(5-10)18(25)26)9(2)24(23-8)17-14(21)6-11(19)7-15(17)22/h3-7H,1-2H3,(H,25,26)
InChIKeyONLAKEHXQUJVTN-UHFFFAOYSA-N
MW430.12 g/mol
LogP6.47
Rot. Bonds3

About 2-chloro-5-[3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]benzoic acid

2-chloro-5-[3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]benzoic acid (PubChem CID 50884427) has the molecular formula C18H12Cl4N2O2 and a molecular weight of 430.12 g/mol. Its IUPAC name is 2-chloro-5-[3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]benzoic acid
PubChem CID50884427
Molecular FormulaC18H12Cl4N2O2
Molecular Weight430.12 g/mol
Exact Mass427.97
IUPAC Name2-chloro-5-[3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]benzoic acid
SMILESCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(C)c1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C18H12Cl4N2O2/c1-8-16(10-3-4-13(20)12(5-10)18(25)26)9(2)24(23-8)17-14(21)6-11(19)7-15(17)22/h3-7H,1-2H3,(H,25,26)
InChIKeyONLAKEHXQUJVTN-UHFFFAOYSA-N
XLogP6.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.12
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]benzoic acid (CID 50884427) is 2-chloro-5-[3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]benzoic acid is Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(C)c1-c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]benzoic acid?
The InChIKey is ONLAKEHXQUJVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl4N2O2/c1-8-16(10-3-4-13(20)12(5-10)18(25)26)9(2)24(23-8)17-14(21)6-11(19)7-15(17)22/h3-7H,1-2H3,(H,25,26).
What are the key properties of 2-chloro-5-[3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]benzoic acid?
2-chloro-5-[3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]benzoic acid has a molecular weight of 430.12 g/mol, XLogP of 6.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3,5-dimethyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 50884427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).