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

C20H27F3N4O3 — CID 136735202

IUPACethyl (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
SMILESCCOC(=O)c1cnn2c1N[C@H]([C@H]1CCCN(C(=O)[C@H]3C[C@@H]3C)C1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C20H27F3N4O3/c1-3-30-19(29)14-9-24-27-16(20(21,22)23)8-15(25-17(14)27)12-5-4-6-26(10-12)18(28)13-7-11(13)2/h9,11-13,15-16,25H,3-8,10H2,1-2H3/t11-,12-,13-,15-,16+/m0/s1
InChIKeyAOANVPUORGGNCY-YOPIWALVSA-N
MW428.46 g/mol
LogP3.24
Rot. Bonds4

About 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

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 (PubChem CID 136735202) has the molecular formula C20H27F3N4O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID136735202
Molecular FormulaC20H27F3N4O3
Molecular Weight428.46 g/mol
Exact Mass428.20
IUPAC Nameethyl (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
SMILESCCOC(=O)c1cnn2c1N[C@H]([C@H]1CCCN(C(=O)[C@H]3C[C@@H]3C)C1)C[C@@H]2C(F)(F)F
InChIInChI=1S/C20H27F3N4O3/c1-3-30-19(29)14-9-24-27-16(20(21,22)23)8-15(25-17(14)27)12-5-4-6-26(10-12)18(28)13-7-11(13)2/h9,11-13,15-16,25H,3-8,10H2,1-2H3/t11-,12-,13-,15-,16+/m0/s1
InChIKeyAOANVPUORGGNCY-YOPIWALVSA-N
XLogP3.24
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-[1-(cyclopropanecarbonyl)piperidin-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136760527
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 (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-(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 (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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cnn2c1N[C@H]([C@H]1CCCN(C(=O)[C@H]3C[C@@H]3C)C1)C[C@@H]2C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is AOANVPUORGGNCY-YOPIWALVSA-N. The full InChI is InChI=1S/C20H27F3N4O3/c1-3-30-19(29)14-9-24-27-16(20(21,22)23)8-15(25-17(14)27)12-5-4-6-26(10-12)18(28)13-7-11(13)2/h9,11-13,15-16,25H,3-8,10H2,1-2H3/t11-,12-,13-,15-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 428.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136735202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).