N-(2,3-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H13Cl2F3N4O — CID 1113900

IUPACN-(2,3-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4Cl)c3n2)cc1
InChIInChI=1S/C21H13Cl2F3N4O/c1-11-5-7-12(8-6-11)16-9-17(21(24,25)26)30-19(28-16)13(10-27-30)20(31)29-15-4-2-3-14(22)18(15)23/h2-10H,1H3,(H,29,31)
InChIKeyCEGUNIVNURKIHF-UHFFFAOYSA-N
MW465.26 g/mol
LogP6.28
Rot. Bonds3

About N-(2,3-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(2,3-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1113900) has the molecular formula C21H13Cl2F3N4O and a molecular weight of 465.26 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID1113900
Molecular FormulaC21H13Cl2F3N4O
Molecular Weight465.26 g/mol
Exact Mass464.04
IUPAC NameN-(2,3-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4Cl)c3n2)cc1
InChIInChI=1S/C21H13Cl2F3N4O/c1-11-5-7-12(8-6-11)16-9-17(21(24,25)26)30-19(28-16)13(10-27-30)20(31)29-15-4-2-3-14(22)18(15)23/h2-10H,1H3,(H,29,31)
InChIKeyCEGUNIVNURKIHF-UHFFFAOYSA-N
XLogP6.28
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.26
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(2,3-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1113900) is N-(2,3-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4Cl)c3n2)cc1.
What is the InChIKey of N-(2,3-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CEGUNIVNURKIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N4O/c1-11-5-7-12(8-6-11)16-9-17(21(24,25)26)30-19(28-16)13(10-27-30)20(31)29-15-4-2-3-14(22)18(15)23/h2-10H,1H3,(H,29,31).
What are the key properties of N-(2,3-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(2,3-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 465.26 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1113900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).