(5R,7R)-5-phenyl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H16F6N4O — CID 1126936

IUPAC(5R,7R)-5-phenyl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C21H16F6N4O/c22-20(23,24)14-8-4-5-9-15(14)30-19(32)13-11-28-31-17(21(25,26)27)10-16(29-18(13)31)12-6-2-1-3-7-12/h1-9,11,16-17,29H,10H2,(H,30,32)/t16-,17-/m1/s1
InChIKeyDLOHJIAZUIGOCV-IAGOWNOFSA-N
MW454.37 g/mol
LogP5.81
Rot. Bonds3

About (5R,7R)-5-phenyl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5R,7R)-5-phenyl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1126936) has the molecular formula C21H16F6N4O and a molecular weight of 454.37 g/mol. Its IUPAC name is (5R,7R)-5-phenyl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5R,7R)-5-phenyl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID1126936
Molecular FormulaC21H16F6N4O
Molecular Weight454.37 g/mol
Exact Mass454.12
IUPAC Name(5R,7R)-5-phenyl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C21H16F6N4O/c22-20(23,24)14-8-4-5-9-15(14)30-19(32)13-11-28-31-17(21(25,26)27)10-16(29-18(13)31)12-6-2-1-3-7-12/h1-9,11,16-17,29H,10H2,(H,30,32)/t16-,17-/m1/s1
InChIKeyDLOHJIAZUIGOCV-IAGOWNOFSA-N
XLogP5.81
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7S)-N-(2-ethylphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1140964
5-(3-methoxyphenyl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3143683
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135619987
(7S)-N-[(5-methylpyrazin-2-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136507363
(5R,7S)-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135878976
(5S,7S)-N-(2-ethylphenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127578
1-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 159265968
(7S)-N-(2-morpholin-4-ylethyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137203662
(7R)-N-[2-(4-tert-butylphenyl)ethyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136507359
(5R,7R)-N-(3-chloro-2-methylphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1140980
(5R,7S)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136718816
1-[2-oxo-2-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethyl]cyclohexane-1-carboxylic acid
CID 148507986

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-5-phenyl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5R,7R)-5-phenyl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1126936) is (5R,7R)-5-phenyl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5R,7R)-5-phenyl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5R,7R)-5-phenyl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1ccccc1C(F)(F)F)c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F.
What is the InChIKey of (5R,7R)-5-phenyl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DLOHJIAZUIGOCV-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H16F6N4O/c22-20(23,24)14-8-4-5-9-15(14)30-19(32)13-11-28-31-17(21(25,26)27)10-16(29-18(13)31)12-6-2-1-3-7-12/h1-9,11,16-17,29H,10H2,(H,30,32)/t16-,17-/m1/s1.
What are the key properties of (5R,7R)-5-phenyl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5R,7R)-5-phenyl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 454.37 g/mol, XLogP of 5.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-5-phenyl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1126936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).