(5S,7S)-N-(2-ethylphenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H27F3N4O4 — CID 1127578

IUPAC(5S,7S)-N-(2-ethylphenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCc1ccccc1NC(=O)c1cnn2c1N[C@H](c1cc(OC)c(OC)c(OC)c1)C[C@H]2C(F)(F)F
InChIInChI=1S/C25H27F3N4O4/c1-5-14-8-6-7-9-17(14)31-24(33)16-13-29-32-21(25(26,27)28)12-18(30-23(16)32)15-10-19(34-2)22(36-4)20(11-15)35-3/h6-11,13,18,21,30H,5,12H2,1-4H3,(H,31,33)/t18-,21-/m0/s1
InChIKeyXPKIEHFUOSKKIY-RXVVDRJESA-N
MW504.51 g/mol
LogP5.38
Rot. Bonds7

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

(5S,7S)-N-(2-ethylphenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1127578) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is (5S,7S)-N-(2-ethylphenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-(2-ethylphenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID1127578
Molecular FormulaC25H27F3N4O4
Molecular Weight504.51 g/mol
Exact Mass504.20
IUPAC Name(5S,7S)-N-(2-ethylphenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCc1ccccc1NC(=O)c1cnn2c1N[C@H](c1cc(OC)c(OC)c(OC)c1)C[C@H]2C(F)(F)F
InChIInChI=1S/C25H27F3N4O4/c1-5-14-8-6-7-9-17(14)31-24(33)16-13-29-32-21(25(26,27)28)12-18(30-23(16)32)15-10-19(34-2)22(36-4)20(11-15)35-3/h6-11,13,18,21,30H,5,12H2,1-4H3,(H,31,33)/t18-,21-/m0/s1
InChIKeyXPKIEHFUOSKKIY-RXVVDRJESA-N
XLogP5.38
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
(5R,7R)-N-(3-chlorophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127574
(5R,7R)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136695617
(5R,7S)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127563
7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 5060781
(5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 997008
(5R,7R)-N-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141061
(5S,7R)-N-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136853679
(5S,7R)-N-(3-methoxy-5-nitrophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1368830
(5R,7R)-5-phenyl-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1126936
(5S,7S)-5-(3,4-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136853666
5-(3-methoxyphenyl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3143683

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-(2-ethylphenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (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) is (5S,7S)-N-(2-ethylphenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5S,7S)-N-(2-ethylphenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5S,7S)-N-(2-ethylphenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CCc1ccccc1NC(=O)c1cnn2c1N[C@H](c1cc(OC)c(OC)c(OC)c1)C[C@H]2C(F)(F)F.
What is the InChIKey of (5S,7S)-N-(2-ethylphenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XPKIEHFUOSKKIY-RXVVDRJESA-N. The full InChI is InChI=1S/C25H27F3N4O4/c1-5-14-8-6-7-9-17(14)31-24(33)16-13-29-32-21(25(26,27)28)12-18(30-23(16)32)15-10-19(34-2)22(36-4)20(11-15)35-3/h6-11,13,18,21,30H,5,12H2,1-4H3,(H,31,33)/t18-,21-/m0/s1.
What are the key properties of (5S,7S)-N-(2-ethylphenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5S,7S)-N-(2-ethylphenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-(2-ethylphenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1127578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).