N-(1-adamantyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C24H22BrF3N4O — CID 3122991

IUPACN-(1-adamantyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C24H22BrF3N4O/c25-19-20(22(33)30-23-10-13-6-14(11-23)8-15(7-13)12-23)31-32-18(24(26,27)28)9-17(29-21(19)32)16-4-2-1-3-5-16/h1-5,9,13-15H,6-8,10-12H2,(H,30,33)
InChIKeyRDIGCKRPBCRQSN-UHFFFAOYSA-N
MW519.37 g/mol
LogP5.88
Rot. Bonds3

About N-(1-adamantyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(1-adamantyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3122991) has the molecular formula C24H22BrF3N4O and a molecular weight of 519.37 g/mol. Its IUPAC name is N-(1-adamantyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3122991
Molecular FormulaC24H22BrF3N4O
Molecular Weight519.37 g/mol
Exact Mass518.09
IUPAC NameN-(1-adamantyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C24H22BrF3N4O/c25-19-20(22(33)30-23-10-13-6-14(11-23)8-15(7-13)12-23)31-32-18(24(26,27)28)9-17(29-21(19)32)16-4-2-1-3-5-16/h1-5,9,13-15H,6-8,10-12H2,(H,30,33)
InChIKeyRDIGCKRPBCRQSN-UHFFFAOYSA-N
XLogP5.88
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.37
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(1-adamantyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3122991) is N-(1-adamantyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(1-adamantyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br.
What is the InChIKey of N-(1-adamantyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is RDIGCKRPBCRQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF3N4O/c25-19-20(22(33)30-23-10-13-6-14(11-23)8-15(7-13)12-23)31-32-18(24(26,27)28)9-17(29-21(19)32)16-4-2-1-3-5-16/h1-5,9,13-15H,6-8,10-12H2,(H,30,33).
What are the key properties of N-(1-adamantyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(1-adamantyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 519.37 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-bromo-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3122991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).