(5S,7R)-N-methyl-5,7-diphenyl-N-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C27H23F3N4O2 — CID 136858983

IUPAC(5S,7R)-N-methyl-5,7-diphenyl-N-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCN(C(=O)c1cc2n(n1)[C@@H](c1ccccc1)C[C@@H](c1ccccc1)N2)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H23F3N4O2/c1-33(20-12-14-21(15-13-20)36-27(28,29)30)26(35)23-17-25-31-22(18-8-4-2-5-9-18)16-24(34(25)32-23)19-10-6-3-7-11-19/h2-15,17,22,24,31H,16H2,1H3/t22-,24+/m0/s1
InChIKeyDTEIWHBSMFULMC-LADGPHEKSA-N
MW492.50 g/mol
LogP6.20
Rot. Bonds5

About (5S,7R)-N-methyl-5,7-diphenyl-N-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7R)-N-methyl-5,7-diphenyl-N-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136858983) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is (5S,7R)-N-methyl-5,7-diphenyl-N-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-methyl-5,7-diphenyl-N-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID136858983
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC Name(5S,7R)-N-methyl-5,7-diphenyl-N-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCN(C(=O)c1cc2n(n1)[C@@H](c1ccccc1)C[C@@H](c1ccccc1)N2)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H23F3N4O2/c1-33(20-12-14-21(15-13-20)36-27(28,29)30)26(35)23-17-25-31-22(18-8-4-2-5-9-18)16-24(34(25)32-23)19-10-6-3-7-11-19/h2-15,17,22,24,31H,16H2,1H3/t22-,24+/m0/s1
InChIKeyDTEIWHBSMFULMC-LADGPHEKSA-N
XLogP6.20
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (5R,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 759666
propan-2-yl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 3133656
(5S,7R)-N,N-dibenzyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012780
5-phenyl-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2973842
N-methyl-5-phenyl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1046455
[4-(1-adamantyl)piperazin-1-yl]-[(5R,7R)-5,7-diphenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135896448
(5S,7R)-5-(4-bromophenyl)-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136718768
(4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135984481
(5S,7S)-N-(2-methylsulfanylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012879
(5R,7S)-5-(4-methoxyphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1259521
(5S,7R)-5-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135894847
(5S,7R)-5-phenyl-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136857118

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-methyl-5,7-diphenyl-N-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7R)-N-methyl-5,7-diphenyl-N-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136858983) is (5S,7R)-N-methyl-5,7-diphenyl-N-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7R)-N-methyl-5,7-diphenyl-N-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7R)-N-methyl-5,7-diphenyl-N-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CN(C(=O)c1cc2n(n1)[C@@H](c1ccccc1)C[C@@H](c1ccccc1)N2)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (5S,7R)-N-methyl-5,7-diphenyl-N-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is DTEIWHBSMFULMC-LADGPHEKSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c1-33(20-12-14-21(15-13-20)36-27(28,29)30)26(35)23-17-25-31-22(18-8-4-2-5-9-18)16-24(34(25)32-23)19-10-6-3-7-11-19/h2-15,17,22,24,31H,16H2,1H3/t22-,24+/m0/s1.
What are the key properties of (5S,7R)-N-methyl-5,7-diphenyl-N-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7R)-N-methyl-5,7-diphenyl-N-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 492.50 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-methyl-5,7-diphenyl-N-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136858983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).