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

C23H23F3N4O2 — CID 1141112

IUPAC(5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)c1
InChIInChI=1S/C23H23F3N4O2/c1-32-17-9-5-8-16(12-17)19-13-20(23(24,25)26)30-21(29-19)18(14-28-30)22(31)27-11-10-15-6-3-2-4-7-15/h2-9,12,14,19-20,29H,10-11,13H2,1H3,(H,27,31)/t19-,20+/m1/s1
InChIKeyDOUWMMHWJRVWAO-UXHICEINSA-N
MW444.46 g/mol
LogP4.52
Rot. Bonds6

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

(5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1141112) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is (5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID1141112
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name(5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)c1
InChIInChI=1S/C23H23F3N4O2/c1-32-17-9-5-8-16(12-17)19-13-20(23(24,25)26)30-21(29-19)18(14-28-30)22(31)27-11-10-15-6-3-2-4-7-15/h2-9,12,14,19-20,29H,10-11,13H2,1H3,(H,27,31)/t19-,20+/m1/s1
InChIKeyDOUWMMHWJRVWAO-UXHICEINSA-N
XLogP4.52
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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-cyclohexyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141071
(5S,7S)-N-(1-adamantylmethyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135897108
(5S,7R)-N-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141022
(5R,7S)-5-(4-bromophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1223603
(5R,7S)-5-(3-methoxyphenyl)-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135935836
(5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135795081
(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-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141061
(5R,7S)-5-(3-methoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141256
(5S,7S)-N-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1140952
(5S,7R)-5-(3-methoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141263

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1141112) is (5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)c1.
What is the InChIKey of (5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DOUWMMHWJRVWAO-UXHICEINSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-32-17-9-5-8-16(12-17)19-13-20(23(24,25)26)30-21(29-19)18(14-28-30)22(31)27-11-10-15-6-3-2-4-7-15/h2-9,12,14,19-20,29H,10-11,13H2,1H3,(H,27,31)/t19-,20+/m1/s1.
What are the key properties of (5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1141112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).