ethyl (5R,7S)-5-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

C21H29F3N4O3 — CID 136886409

IUPACethyl (5R,7S)-5-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1N[C@@H]([C@H]1CCCN(CC3=CCCOC3)C1)C[C@H]2C(F)(F)F
InChIInChI=1S/C21H29F3N4O3/c1-2-31-20(29)16-10-25-28-18(21(22,23)24)9-17(26-19(16)28)15-6-3-7-27(12-15)11-14-5-4-8-30-13-14/h5,10,15,17-18,26H,2-4,6-9,11-13H2,1H3/t15-,17+,18-/m0/s1
InChIKeyJBWYLQVFVFOEEP-JQHSSLGASA-N
MW442.48 g/mol
LogP3.41
Rot. Bonds5

About ethyl (5R,7S)-5-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl (5R,7S)-5-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 136886409) has the molecular formula C21H29F3N4O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is ethyl (5R,7S)-5-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (5R,7S)-5-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID136886409
Molecular FormulaC21H29F3N4O3
Molecular Weight442.48 g/mol
Exact Mass442.22
IUPAC Nameethyl (5R,7S)-5-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1N[C@@H]([C@H]1CCCN(CC3=CCCOC3)C1)C[C@H]2C(F)(F)F
InChIInChI=1S/C21H29F3N4O3/c1-2-31-20(29)16-10-25-28-18(21(22,23)24)9-17(26-19(16)28)15-6-3-7-27(12-15)11-14-5-4-8-30-13-14/h5,10,15,17-18,26H,2-4,6-9,11-13H2,1H3/t15-,17+,18-/m0/s1
InChIKeyJBWYLQVFVFOEEP-JQHSSLGASA-N
XLogP3.41
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (5R,7S)-5-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (5S,7R)-5-[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136735198
ethyl (5S,7R)-5-[1-(oxolane-2-carbonyl)piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136760752
ethyl (5S,7R)-5-[(3S)-1-[(2R)-oxolane-2-carbonyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136735208
ethyl (5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135827669
ethyl (5S,7R)-5-[(3S)-1-[(1S,2S)-2-methylcyclopropanecarbonyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136735202
ethyl (5S,7R)-5-[1-(oxolane-2-carbonyl)piperidin-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136760528
ethyl (5S,7R)-5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136760527
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-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135682807
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-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135895667
ethyl 5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4766530

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,7S)-5-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl (5R,7S)-5-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 136886409) is ethyl (5R,7S)-5-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl (5R,7S)-5-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl (5R,7S)-5-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c1N[C@@H]([C@H]1CCCN(CC3=CCCOC3)C1)C[C@H]2C(F)(F)F.
What is the InChIKey of ethyl (5R,7S)-5-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is JBWYLQVFVFOEEP-JQHSSLGASA-N. The full InChI is InChI=1S/C21H29F3N4O3/c1-2-31-20(29)16-10-25-28-18(21(22,23)24)9-17(26-19(16)28)15-6-3-7-27(12-15)11-14-5-4-8-30-13-14/h5,10,15,17-18,26H,2-4,6-9,11-13H2,1H3/t15-,17+,18-/m0/s1.
What are the key properties of ethyl (5R,7S)-5-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl (5R,7S)-5-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 442.48 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,7S)-5-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 136886409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).