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

C23H15ClF6N4O3 — CID 22333504

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3n2)cc1OC
InChIInChI=1S/C23H15ClF6N4O3/c1-36-17-6-3-11(7-18(17)37-2)16-9-19(23(28,29)30)34-20(33-16)13(10-31-34)21(35)32-12-4-5-15(24)14(8-12)22(25,26)27/h3-10H,1-2H3,(H,32,35)
InChIKeyAKSOKORVMUYUAP-UHFFFAOYSA-N
MW544.84 g/mol
LogP6.36
Rot. Bonds5

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 22333504) has the molecular formula C23H15ClF6N4O3 and a molecular weight of 544.84 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID22333504
Molecular FormulaC23H15ClF6N4O3
Molecular Weight544.84 g/mol
Exact Mass544.07
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3n2)cc1OC
InChIInChI=1S/C23H15ClF6N4O3/c1-36-17-6-3-11(7-18(17)37-2)16-9-19(23(28,29)30)34-20(33-16)13(10-31-34)21(35)32-12-4-5-15(24)14(8-12)22(25,26)27/h3-10H,1-2H3,(H,32,35)
InChIKeyAKSOKORVMUYUAP-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-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 22333504) is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3n2)cc1OC.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is AKSOKORVMUYUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF6N4O3/c1-36-17-6-3-11(7-18(17)37-2)16-9-19(23(28,29)30)34-20(33-16)13(10-31-34)21(35)32-12-4-5-15(24)14(8-12)22(25,26)27/h3-10H,1-2H3,(H,32,35).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-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-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 22333504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).