ethyl 2-[[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate

C23H21F3N4O3 — CID 136772183

IUPACethyl 2-[[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2
InChIInChI=1S/C23H21F3N4O3/c1-2-33-22(32)15-10-6-7-11-16(15)28-21(31)18-13-20-27-17(14-8-4-3-5-9-14)12-19(23(24,25)26)30(20)29-18/h3-11,13,17,19,27H,2,12H2,1H3,(H,28,31)/t17-,19+/m0/s1
InChIKeyCXUPMEICPXMMLF-PKOBYXMFSA-N
MW458.44 g/mol
LogP4.97
Rot. Bonds5

About ethyl 2-[[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate

ethyl 2-[[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (PubChem CID 136772183) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is ethyl 2-[[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
PubChem CID136772183
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Nameethyl 2-[[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2
InChIInChI=1S/C23H21F3N4O3/c1-2-33-22(32)15-10-6-7-11-16(15)28-21(31)18-13-20-27-17(14-8-4-3-5-9-14)12-19(23(24,25)26)30(20)29-18/h3-11,13,17,19,27H,2,12H2,1H3,(H,28,31)/t17-,19+/m0/s1
InChIKeyCXUPMEICPXMMLF-PKOBYXMFSA-N
XLogP4.97
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
(5S,7S)-N-(2-methylsulfanylphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012879
ethyl 2-[[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 993661
ethyl (5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 136911869
(5R,7S)-5-(4-chlorophenyl)-N-(2-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853440
(5R,7S)-N-(2-chlorophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853341
(5S,7R)-5-(4-bromophenyl)-N-(2-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1223609
(5S,7R)-5-(4-methylphenyl)-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853124
5-phenyl-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2973842
ethyl 5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 4771020
(5S,7R)-5-phenyl-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136857118
(5S,7S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1141613

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate (CID 136772183) is ethyl 2-[[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2.
What is the InChIKey of ethyl 2-[[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
The InChIKey is CXUPMEICPXMMLF-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-2-33-22(32)15-10-6-7-11-16(15)28-21(31)18-13-20-27-17(14-8-4-3-5-9-14)12-19(23(24,25)26)30(20)29-18/h3-11,13,17,19,27H,2,12H2,1H3,(H,28,31)/t17-,19+/m0/s1.
What are the key properties of ethyl 2-[[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate?
ethyl 2-[[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate has a molecular weight of 458.44 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 136772183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).