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

C18H12Cl2F3N3O2 — CID 58381595

IUPAC4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoic acid
SMILESCc1cc(-n2nc(C(F)(F)F)c(-c3cc(Cl)cc(Cl)c3)c2N)ccc1C(=O)O
InChIInChI=1S/C18H12Cl2F3N3O2/c1-8-4-12(2-3-13(8)17(27)28)26-16(24)14(15(25-26)18(21,22)23)9-5-10(19)7-11(20)6-9/h2-7H,24H2,1H3,(H,27,28)
InChIKeyXKBXIFMYKJXXKO-UHFFFAOYSA-N
MW430.21 g/mol
LogP5.45
Rot. Bonds3

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

4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoic acid (PubChem CID 58381595) has the molecular formula C18H12Cl2F3N3O2 and a molecular weight of 430.21 g/mol. Its IUPAC name is 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoic acid
PubChem CID58381595
Molecular FormulaC18H12Cl2F3N3O2
Molecular Weight430.21 g/mol
Exact Mass429.03
IUPAC Name4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoic acid
SMILESCc1cc(-n2nc(C(F)(F)F)c(-c3cc(Cl)cc(Cl)c3)c2N)ccc1C(=O)O
InChIInChI=1S/C18H12Cl2F3N3O2/c1-8-4-12(2-3-13(8)17(27)28)26-16(24)14(15(25-26)18(21,22)23)9-5-10(19)7-11(20)6-9/h2-7H,24H2,1H3,(H,27,28)
InChIKeyXKBXIFMYKJXXKO-UHFFFAOYSA-N
XLogP5.45
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.21
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoic acid (CID 58381595) is 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoic acid is Cc1cc(-n2nc(C(F)(F)F)c(-c3cc(Cl)cc(Cl)c3)c2N)ccc1C(=O)O.
What is the InChIKey of 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoic acid?
The InChIKey is XKBXIFMYKJXXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3O2/c1-8-4-12(2-3-13(8)17(27)28)26-16(24)14(15(25-26)18(21,22)23)9-5-10(19)7-11(20)6-9/h2-7H,24H2,1H3,(H,27,28).
What are the key properties of 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoic acid?
4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoic acid has a molecular weight of 430.21 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-4-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 58381595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).