(5R,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C24H27F3N4O — CID 136695620

IUPAC(5R,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2
InChIInChI=1S/C24H27F3N4O/c25-24(26,27)20-9-18(17-4-2-1-3-5-17)28-21-10-19(30-31(20)21)22(32)29-23-11-14-6-15(12-23)8-16(7-14)13-23/h1-5,10,14-16,18,20,28H,6-9,11-13H2,(H,29,32)/t14?,15?,16?,18-,20-,23?/m1/s1
InChIKeyUANNKVWIAGLVDX-MTBNTBEFSA-N
MW444.50 g/mol
LogP5.24
Rot. Bonds3

About (5R,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5R,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136695620) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is (5R,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5R,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID136695620
Molecular FormulaC24H27F3N4O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name(5R,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2
InChIInChI=1S/C24H27F3N4O/c25-24(26,27)20-9-18(17-4-2-1-3-5-17)28-21-10-19(30-31(20)21)22(32)29-23-11-14-6-15(12-23)8-16(7-14)13-23/h1-5,10,14-16,18,20,28H,6-9,11-13H2,(H,29,32)/t14?,15?,16?,18-,20-,23?/m1/s1
InChIKeyUANNKVWIAGLVDX-MTBNTBEFSA-N
XLogP5.24
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenyl-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2973842
(5S,7R)-N-(3,4-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1368898
(5S,7R)-N-(3-chlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012914
(5S,7S)-N-(2-methylsulfanylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012879
(5R,7R)-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126619
(5R,7S)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136915679
ethyl (5R,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 759666
(5R,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1257660
(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1257661
(5R,7S)-N-benzyl-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013865
(5S,7S)-N-(2-bromo-4,6-difluorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013765
(5R,7R)-N-(5-methyl-2-phenylpyrazol-3-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136791801

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5R,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136695620) is (5R,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5R,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5R,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2.
What is the InChIKey of (5R,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is UANNKVWIAGLVDX-MTBNTBEFSA-N. The full InChI is InChI=1S/C24H27F3N4O/c25-24(26,27)20-9-18(17-4-2-1-3-5-17)28-21-10-19(30-31(20)21)22(32)29-23-11-14-6-15(12-23)8-16(7-14)13-23/h1-5,10,14-16,18,20,28H,6-9,11-13H2,(H,29,32)/t14?,15?,16?,18-,20-,23?/m1/s1.
What are the key properties of (5R,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5R,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 444.50 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136695620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).