N-[5-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C16H10Cl2F3N5O — CID 24897093

IUPACN-[5-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ncncc2-c2ccc(Cl)c(Cl)c2)c(C(F)(F)F)n1
InChIInChI=1S/C16H10Cl2F3N5O/c1-26-6-10(13(25-26)16(19,20)21)15(27)24-14-9(5-22-7-23-14)8-2-3-11(17)12(18)4-8/h2-7H,1H3,(H,22,23,24,27)
InChIKeyUSNWLIFPHUEYKM-UHFFFAOYSA-N
MW416.19 g/mol
LogP4.45
Rot. Bonds3

About N-[5-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 24897093) has the molecular formula C16H10Cl2F3N5O and a molecular weight of 416.19 g/mol. Its IUPAC name is N-[5-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID24897093
Molecular FormulaC16H10Cl2F3N5O
Molecular Weight416.19 g/mol
Exact Mass415.02
IUPAC NameN-[5-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ncncc2-c2ccc(Cl)c(Cl)c2)c(C(F)(F)F)n1
InChIInChI=1S/C16H10Cl2F3N5O/c1-26-6-10(13(25-26)16(19,20)21)15(27)24-14-9(5-22-7-23-14)8-2-3-11(17)12(18)4-8/h2-7H,1H3,(H,22,23,24,27)
InChIKeyUSNWLIFPHUEYKM-UHFFFAOYSA-N
XLogP4.45
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.19
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 24897093) is N-[5-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ncncc2-c2ccc(Cl)c(Cl)c2)c(C(F)(F)F)n1.
What is the InChIKey of N-[5-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is USNWLIFPHUEYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3N5O/c1-26-6-10(13(25-26)16(19,20)21)15(27)24-14-9(5-22-7-23-14)8-2-3-11(17)12(18)4-8/h2-7H,1H3,(H,22,23,24,27).
What are the key properties of N-[5-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 416.19 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 24897093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).