[(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

C21H25F3N4O — CID 137097479

IUPAC[(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCC[C@@H]1CCCCN1C(=O)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F
InChIInChI=1S/C21H25F3N4O/c1-2-15-10-6-7-11-27(15)20(29)16-13-25-28-18(21(22,23)24)12-17(26-19(16)28)14-8-4-3-5-9-14/h3-5,8-9,13,15,17-18,26H,2,6-7,10-12H2,1H3/t15-,17-,18+/m1/s1
InChIKeyANJIEHUTLWTBGC-NXHRZFHOSA-N
MW406.45 g/mol
LogP4.95
Rot. Bonds3

About [(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

[(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 137097479) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is [(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID137097479
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name[(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCC[C@@H]1CCCCN1C(=O)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F
InChIInChI=1S/C21H25F3N4O/c1-2-15-10-6-7-11-27(15)20(29)16-13-25-28-18(21(22,23)24)12-17(26-19(16)28)14-8-4-3-5-9-14/h3-5,8-9,13,15,17-18,26H,2,6-7,10-12H2,1H3/t15-,17-,18+/m1/s1
InChIKeyANJIEHUTLWTBGC-NXHRZFHOSA-N
XLogP4.95
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 137150212
[3-bromo-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(2-ethylpiperidin-1-yl)methanone
CID 3133681
[(2R)-2-ethylpiperidin-1-yl]-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 136863004
(4-ethylpiperazin-1-yl)-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 135847330
3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 135931272
3,4-dihydro-2H-quinolin-1-yl-[(5S,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 1251768
(3-benzylpyrrolidin-1-yl)-[(7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 136507293
3-methyl-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 148932791
4-[di(propan-2-yl)amino]-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]butan-1-one
CID 147516970
(7S)-N-[(5-methylpyrazin-2-yl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136507363
3-(2-bromophenyl)-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one
CID 159624761
[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-pyridin-3-ylpiperidin-1-yl]methanone
CID 136718154

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 137097479) is [(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is CC[C@@H]1CCCCN1C(=O)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F.
What is the InChIKey of [(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is ANJIEHUTLWTBGC-NXHRZFHOSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-2-15-10-6-7-11-27(15)20(29)16-13-25-28-18(21(22,23)24)12-17(26-19(16)28)14-8-4-3-5-9-14/h3-5,8-9,13,15,17-18,26H,2,6-7,10-12H2,1H3/t15-,17-,18+/m1/s1.
What are the key properties of [(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 406.45 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-ethylpiperidin-1-yl]-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 137097479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).