7-(1-adamantylamino)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C24H22F3N5 — CID 59053420

IUPAC7-(1-adamantylamino)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2c(NC34CC5CC(CC(C5)C3)C4)cc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C24H22F3N5/c25-24(26,27)19-3-1-17(2-4-19)20-8-21(32-22(30-20)18(12-28)13-29-32)31-23-9-14-5-15(10-23)7-16(6-14)11-23/h1-4,8,13-16,31H,5-7,9-11H2
InChIKeyJKCSYCZNVQKBSL-UHFFFAOYSA-N
MW437.47 g/mol
LogP5.67
Rot. Bonds3

About 7-(1-adamantylamino)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

7-(1-adamantylamino)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 59053420) has the molecular formula C24H22F3N5 and a molecular weight of 437.47 g/mol. Its IUPAC name is 7-(1-adamantylamino)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-(1-adamantylamino)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID59053420
Molecular FormulaC24H22F3N5
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Name7-(1-adamantylamino)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2c(NC34CC5CC(CC(C5)C3)C4)cc(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C24H22F3N5/c25-24(26,27)19-3-1-17(2-4-19)20-8-21(32-22(30-20)18(12-28)13-29-32)31-23-9-14-5-15(10-23)7-16(6-14)11-23/h1-4,8,13-16,31H,5-7,9-11H2
InChIKeyJKCSYCZNVQKBSL-UHFFFAOYSA-N
XLogP5.67
TPSA66.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(1-adamantylamino)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-(1-adamantylamino)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 59053420) is 7-(1-adamantylamino)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-(1-adamantylamino)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-(1-adamantylamino)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1cnn2c(NC34CC5CC(CC(C5)C3)C4)cc(-c3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of 7-(1-adamantylamino)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is JKCSYCZNVQKBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5/c25-24(26,27)19-3-1-17(2-4-19)20-8-21(32-22(30-20)18(12-28)13-29-32)31-23-9-14-5-15(10-23)7-16(6-14)11-23/h1-4,8,13-16,31H,5-7,9-11H2.
What are the key properties of 7-(1-adamantylamino)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-(1-adamantylamino)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 437.47 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-adamantylamino)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 59053420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).