ethyl (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

C19H22F3N3O2 — CID 1259797

IUPACethyl (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1N[C@@H](c1ccc(C(C)C)cc1)C[C@H]2C(F)(F)F
InChIInChI=1S/C19H22F3N3O2/c1-4-27-18(26)14-10-23-25-16(19(20,21)22)9-15(24-17(14)25)13-7-5-12(6-8-13)11(2)3/h5-8,10-11,15-16,24H,4,9H2,1-3H3/t15-,16+/m1/s1
InChIKeyYTHKWYQPULVTLD-CVEARBPZSA-N
MW381.40 g/mol
LogP4.84
Rot. Bonds4

About ethyl (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 1259797) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is ethyl (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID1259797
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Nameethyl (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1N[C@@H](c1ccc(C(C)C)cc1)C[C@H]2C(F)(F)F
InChIInChI=1S/C19H22F3N3O2/c1-4-27-18(26)14-10-23-25-16(19(20,21)22)9-15(24-17(14)25)13-7-5-12(6-8-13)11(2)3/h5-8,10-11,15-16,24H,4,9H2,1-3H3/t15-,16+/m1/s1
InChIKeyYTHKWYQPULVTLD-CVEARBPZSA-N
XLogP4.84
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 998355
ethyl (5R,7S)-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135682807
ethyl 5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4766530
ethyl 5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 4771020
ethyl (5R,7S)-7-tert-butyl-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137175583
ethyl (5S,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135827678
ethyl (5R,7S)-5-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135895667
ethyl (5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135827669
ethyl 4-[(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
CID 136853731
(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 744120
ethyl 2-[[(5S,7R)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136853778
(5R,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135726884

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 1259797) is ethyl (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c1N[C@@H](c1ccc(C(C)C)cc1)C[C@H]2C(F)(F)F.
What is the InChIKey of ethyl (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is YTHKWYQPULVTLD-CVEARBPZSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-4-27-18(26)14-10-23-25-16(19(20,21)22)9-15(24-17(14)25)13-7-5-12(6-8-13)11(2)3/h5-8,10-11,15-16,24H,4,9H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of ethyl (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 381.40 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 1259797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).