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

C23H15ClF6N4O3 — CID 5244601

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3n2)cc1OC
InChIInChI=1S/C23H15ClF6N4O3/c1-36-17-6-3-11(7-18(17)37-2)14-9-19(23(28,29)30)34-20(31-14)10-16(33-34)21(35)32-15-8-12(22(25,26)27)4-5-13(15)24/h3-10H,1-2H3,(H,32,35)
InChIKeyLQPDRZWZKURYOD-UHFFFAOYSA-N
MW544.84 g/mol
LogP6.36
Rot. Bonds5

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 5244601) has the molecular formula C23H15ClF6N4O3 and a molecular weight of 544.84 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID5244601
Molecular FormulaC23H15ClF6N4O3
Molecular Weight544.84 g/mol
Exact Mass544.07
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3n2)cc1OC
InChIInChI=1S/C23H15ClF6N4O3/c1-36-17-6-3-11(7-18(17)37-2)14-9-19(23(28,29)30)34-20(31-14)10-16(33-34)21(35)32-15-8-12(22(25,26)27)4-5-13(15)24/h3-10H,1-2H3,(H,32,35)
InChIKeyLQPDRZWZKURYOD-UHFFFAOYSA-N
XLogP6.36
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.84
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 5244601) is N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3n2)cc1OC.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is LQPDRZWZKURYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF6N4O3/c1-36-17-6-3-11(7-18(17)37-2)14-9-19(23(28,29)30)34-20(31-14)10-16(33-34)21(35)32-15-8-12(22(25,26)27)4-5-13(15)24/h3-10H,1-2H3,(H,32,35).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 544.84 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 5244601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).