3-chloro-N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H12Cl2F4N4O2 — CID 1113793

IUPAC3-chloro-N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(F)c(Cl)c4)c(Cl)c3n2)cc1
InChIInChI=1S/C21H12Cl2F4N4O2/c1-33-12-5-2-10(3-6-12)15-9-16(21(25,26)27)31-19(29-15)17(23)18(30-31)20(32)28-11-4-7-14(24)13(22)8-11/h2-9H,1H3,(H,28,32)
InChIKeyOKYTYJYLKJFAHO-UHFFFAOYSA-N
MW499.25 g/mol
LogP6.12
Rot. Bonds4

About 3-chloro-N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1113793) has the molecular formula C21H12Cl2F4N4O2 and a molecular weight of 499.25 g/mol. Its IUPAC name is 3-chloro-N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1113793
Molecular FormulaC21H12Cl2F4N4O2
Molecular Weight499.25 g/mol
Exact Mass498.03
IUPAC Name3-chloro-N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(F)c(Cl)c4)c(Cl)c3n2)cc1
InChIInChI=1S/C21H12Cl2F4N4O2/c1-33-12-5-2-10(3-6-12)15-9-16(21(25,26)27)31-19(29-15)17(23)18(30-31)20(32)28-11-4-7-14(24)13(22)8-11/h2-9H,1H3,(H,28,32)
InChIKeyOKYTYJYLKJFAHO-UHFFFAOYSA-N
XLogP6.12
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.25
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1113793) is 3-chloro-N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(F)c(Cl)c4)c(Cl)c3n2)cc1.
What is the InChIKey of 3-chloro-N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is OKYTYJYLKJFAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2F4N4O2/c1-33-12-5-2-10(3-6-12)15-9-16(21(25,26)27)31-19(29-15)17(23)18(30-31)20(32)28-11-4-7-14(24)13(22)8-11/h2-9H,1H3,(H,28,32).
What are the key properties of 3-chloro-N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 499.25 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1113793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).