1-[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone

C17H21F3N6O — CID 136850918

IUPAC1-[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
SMILESC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)Cn3cccn3)cc2N1
InChIInChI=1S/C17H21F3N6O/c1-11-8-14(17(18,19)20)26-15(22-11)9-12(23-26)13-4-2-7-25(13)16(27)10-24-6-3-5-21-24/h3,5-6,9,11,13-14,22H,2,4,7-8,10H2,1H3/t11-,13+,14-/m1/s1
InChIKeyKKKDGNPKLUJMRG-KWCYVHTRSA-N
MW382.39 g/mol
LogP2.75
Rot. Bonds3

About 1-[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone

1-[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone (PubChem CID 136850918) has the molecular formula C17H21F3N6O and a molecular weight of 382.39 g/mol. Its IUPAC name is 1-[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
PubChem CID136850918
Molecular FormulaC17H21F3N6O
Molecular Weight382.39 g/mol
Exact Mass382.17
IUPAC Name1-[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
SMILESC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)Cn3cccn3)cc2N1
InChIInChI=1S/C17H21F3N6O/c1-11-8-14(17(18,19)20)26-15(22-11)9-12(23-26)13-4-2-7-25(13)16(27)10-24-6-3-5-21-24/h3,5-6,9,11,13-14,22H,2,4,7-8,10H2,1H3/t11-,13+,14-/m1/s1
InChIKeyKKKDGNPKLUJMRG-KWCYVHTRSA-N
XLogP2.75
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone (CID 136850918) is 1-[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone is C[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN3C(=O)Cn3cccn3)cc2N1.
What is the InChIKey of 1-[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
The InChIKey is KKKDGNPKLUJMRG-KWCYVHTRSA-N. The full InChI is InChI=1S/C17H21F3N6O/c1-11-8-14(17(18,19)20)26-15(22-11)9-12(23-26)13-4-2-7-25(13)16(27)10-24-6-3-5-21-24/h3,5-6,9,11,13-14,22H,2,4,7-8,10H2,1H3/t11-,13+,14-/m1/s1.
What are the key properties of 1-[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
1-[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone has a molecular weight of 382.39 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 136850918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).