ethyl (5R,7S)-7-tert-butyl-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

C21H29N3O2 — CID 137175583

IUPACethyl (5R,7S)-7-tert-butyl-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1N[C@@H](c1ccc(CC)cc1)C[C@H]2C(C)(C)C
InChIInChI=1S/C21H29N3O2/c1-6-14-8-10-15(11-9-14)17-12-18(21(3,4)5)24-19(23-17)16(13-22-24)20(25)26-7-2/h8-11,13,17-18,23H,6-7,12H2,1-5H3/t17-,18+/m1/s1
InChIKeyPGAJWKPPSMWYIY-MSOLQXFVSA-N
MW355.48 g/mol
LogP4.77
Rot. Bonds4

About ethyl (5R,7S)-7-tert-butyl-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl (5R,7S)-7-tert-butyl-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137175583) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is ethyl (5R,7S)-7-tert-butyl-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (5R,7S)-7-tert-butyl-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137175583
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Nameethyl (5R,7S)-7-tert-butyl-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1N[C@@H](c1ccc(CC)cc1)C[C@H]2C(C)(C)C
InChIInChI=1S/C21H29N3O2/c1-6-14-8-10-15(11-9-14)17-12-18(21(3,4)5)24-19(23-17)16(13-22-24)20(25)26-7-2/h8-11,13,17-18,23H,6-7,12H2,1-5H3/t17-,18+/m1/s1
InChIKeyPGAJWKPPSMWYIY-MSOLQXFVSA-N
XLogP4.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.77
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 (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 1259797
(5S,7S)-5-(4-ethylphenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135730380
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
(5S,7R)-N-[(6-chloro-3-pyridinyl)methyl]-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136621532
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
ethyl (5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135827669
ethyl 2-(4-fluorophenyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carboxylate
CID 164510737
2-(1-benzylpiperidin-4-yl)-1-[5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 160773868

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,7S)-7-tert-butyl-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl (5R,7S)-7-tert-butyl-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137175583) is ethyl (5R,7S)-7-tert-butyl-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl (5R,7S)-7-tert-butyl-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl (5R,7S)-7-tert-butyl-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c1N[C@@H](c1ccc(CC)cc1)C[C@H]2C(C)(C)C.
What is the InChIKey of ethyl (5R,7S)-7-tert-butyl-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is PGAJWKPPSMWYIY-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-6-14-8-10-15(11-9-14)17-12-18(21(3,4)5)24-19(23-17)16(13-22-24)20(25)26-7-2/h8-11,13,17-18,23H,6-7,12H2,1-5H3/t17-,18+/m1/s1.
What are the key properties of ethyl (5R,7S)-7-tert-butyl-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl (5R,7S)-7-tert-butyl-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,7S)-7-tert-butyl-5-(4-ethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137175583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).