1-[2-(3,4-dichlorophenyl)pyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C15H7Cl2F3N4O2 — CID 42624074

IUPAC1-[2-(3,4-dichlorophenyl)pyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccnc(-c3ccc(Cl)c(Cl)c3)n2)c1C(F)(F)F
InChIInChI=1S/C15H7Cl2F3N4O2/c16-9-2-1-7(5-10(9)17)13-21-4-3-11(23-13)24-12(15(18,19)20)8(6-22-24)14(25)26/h1-6H,(H,25,26)
InChIKeyLERTUIBEMLZENV-UHFFFAOYSA-N
MW403.15 g/mol
LogP4.35
Rot. Bonds3

About 1-[2-(3,4-dichlorophenyl)pyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[2-(3,4-dichlorophenyl)pyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 42624074) has the molecular formula C15H7Cl2F3N4O2 and a molecular weight of 403.15 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)pyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)pyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID42624074
Molecular FormulaC15H7Cl2F3N4O2
Molecular Weight403.15 g/mol
Exact Mass401.99
IUPAC Name1-[2-(3,4-dichlorophenyl)pyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccnc(-c3ccc(Cl)c(Cl)c3)n2)c1C(F)(F)F
InChIInChI=1S/C15H7Cl2F3N4O2/c16-9-2-1-7(5-10(9)17)13-21-4-3-11(23-13)24-12(15(18,19)20)8(6-22-24)14(25)26/h1-6H,(H,25,26)
InChIKeyLERTUIBEMLZENV-UHFFFAOYSA-N
XLogP4.35
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.15
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)pyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)pyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 42624074) is 1-[2-(3,4-dichlorophenyl)pyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)pyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)pyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ccnc(-c3ccc(Cl)c(Cl)c3)n2)c1C(F)(F)F.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)pyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is LERTUIBEMLZENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2F3N4O2/c16-9-2-1-7(5-10(9)17)13-21-4-3-11(23-13)24-12(15(18,19)20)8(6-22-24)14(25)26/h1-6H,(H,25,26).
What are the key properties of 1-[2-(3,4-dichlorophenyl)pyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[2-(3,4-dichlorophenyl)pyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 403.15 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)pyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 42624074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).