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

C20H27F3N4O4 — CID 136735208

IUPACethyl (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
SMILESCCOC(=O)c1cnn2c1N[C@H]([C@H]1CCCN(C(=O)[C@H]3CCCO3)C1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C20H27F3N4O4/c1-2-30-19(29)13-10-24-27-16(20(21,22)23)9-14(25-17(13)27)12-5-3-7-26(11-12)18(28)15-6-4-8-31-15/h10,12,14-16,25H,2-9,11H2,1H3/t12-,14-,15+,16+/m0/s1
InChIKeyMPIRIYFEXQTVSV-ARLBYUKCSA-N
MW444.45 g/mol
LogP2.77
Rot. Bonds4

About 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

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 (PubChem CID 136735208) has the molecular formula C20H27F3N4O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID136735208
Molecular FormulaC20H27F3N4O4
Molecular Weight444.45 g/mol
Exact Mass444.20
IUPAC Nameethyl (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
SMILESCCOC(=O)c1cnn2c1N[C@H]([C@H]1CCCN(C(=O)[C@H]3CCCO3)C1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C20H27F3N4O4/c1-2-30-19(29)13-10-24-27-16(20(21,22)23)9-14(25-17(13)27)12-5-3-7-26(11-12)18(28)15-6-4-8-31-15/h10,12,14-16,25H,2-9,11H2,1H3/t12-,14-,15+,16+/m0/s1
InChIKeyMPIRIYFEXQTVSV-ARLBYUKCSA-N
XLogP2.77
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[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-[(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-[(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-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135827669
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 (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
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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cnn2c1N[C@H]([C@H]1CCCN(C(=O)[C@H]3CCCO3)C1)C[C@@H]2C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is MPIRIYFEXQTVSV-ARLBYUKCSA-N. The full InChI is InChI=1S/C20H27F3N4O4/c1-2-30-19(29)13-10-24-27-16(20(21,22)23)9-14(25-17(13)27)12-5-3-7-26(11-12)18(28)15-6-4-8-31-15/h10,12,14-16,25H,2-9,11H2,1H3/t12-,14-,15+,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 444.45 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136735208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).