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

C25H25F3N4O — CID 3601477

IUPACN-(1-adamantylmethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C25H25F3N4O/c26-25(27,28)21-9-19(18-4-2-1-3-5-18)30-22-10-20(31-32(21)22)23(33)29-14-24-11-15-6-16(12-24)8-17(7-15)13-24/h1-5,9-10,15-17H,6-8,11-14H2,(H,29,33)
InChIKeyGGVBTUQPKHUKBU-UHFFFAOYSA-N
MW454.50 g/mol
LogP5.36
Rot. Bonds4

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

N-(1-adamantylmethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3601477) has the molecular formula C25H25F3N4O and a molecular weight of 454.50 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3601477
Molecular FormulaC25H25F3N4O
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC NameN-(1-adamantylmethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C25H25F3N4O/c26-25(27,28)21-9-19(18-4-2-1-3-5-18)30-22-10-20(31-32(21)22)23(33)29-14-24-11-15-6-16(12-24)8-17(7-15)13-24/h1-5,9-10,15-17H,6-8,11-14H2,(H,29,33)
InChIKeyGGVBTUQPKHUKBU-UHFFFAOYSA-N
XLogP5.36
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3601477) is N-(1-adamantylmethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of N-(1-adamantylmethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is GGVBTUQPKHUKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O/c26-25(27,28)21-9-19(18-4-2-1-3-5-18)30-22-10-20(31-32(21)22)23(33)29-14-24-11-15-6-16(12-24)8-17(7-15)13-24/h1-5,9-10,15-17H,6-8,11-14H2,(H,29,33).
What are the key properties of N-(1-adamantylmethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(1-adamantylmethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 454.50 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3601477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).