1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one

C17H25F3N4O — CID 136760485

IUPAC1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](CC)N2
InChIInChI=1S/C17H25F3N4O/c1-3-6-16(25)23-8-5-7-13(23)12-10-15-21-11(4-2)9-14(17(18,19)20)24(15)22-12/h10-11,13-14,21H,3-9H2,1-2H3/t11-,13?,14-/m1/s1
InChIKeyMXPRXKBFEKCESF-AODWJNRKSA-N
MW358.41 g/mol
LogP4.04
Rot. Bonds4

About 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one

1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 136760485) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID136760485
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Name1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](CC)N2
InChIInChI=1S/C17H25F3N4O/c1-3-6-16(25)23-8-5-7-13(23)12-10-15-21-11(4-2)9-14(17(18,19)20)24(15)22-12/h10-11,13-14,21H,3-9H2,1-2H3/t11-,13?,14-/m1/s1
InChIKeyMXPRXKBFEKCESF-AODWJNRKSA-N
XLogP4.04
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one with MolForge

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Related Compounds

cyclopropyl-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136760487
1-[(2R)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 136892514
(5-ethyl-1,2-oxazol-3-yl)-[(2R)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136735047
[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 136734873
(1,3-dimethylpyrazol-4-yl)-[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136734871
[(2R)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 136892558
[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 136892543
[(2R)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 136820989
1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670749
5-ethyl-2-(1-ethylsulfonylpyrrolidin-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136907905
[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 136761169
[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone
CID 136892469

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one (CID 136760485) is 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one is CCCC(=O)N1CCCC1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](CC)N2.
What is the InChIKey of 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is MXPRXKBFEKCESF-AODWJNRKSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-3-6-16(25)23-8-5-7-13(23)12-10-15-21-11(4-2)9-14(17(18,19)20)24(15)22-12/h10-11,13-14,21H,3-9H2,1-2H3/t11-,13?,14-/m1/s1.
What are the key properties of 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one?
1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 358.41 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 136760485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).