2-(benzotriazol-2-yl)-1-[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone

C21H20F3N7O — CID 95801796

IUPAC2-(benzotriazol-2-yl)-1-[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
SMILESCc1cc2nc([C@@H]3CCCN(C(=O)Cn4nc5ccccc5n4)C3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H20F3N7O/c1-13-9-19-25-17(10-18(21(22,23)24)31(19)26-13)14-5-4-8-29(11-14)20(32)12-30-27-15-6-2-3-7-16(15)28-30/h2-3,6-7,9-10,14H,4-5,8,11-12H2,1H3/t14-/m1/s1
InChIKeyPUGBVPKDXZXUOU-CQSZACIVSA-N
MW443.43 g/mol
LogP3.21
Rot. Bonds3

About 2-(benzotriazol-2-yl)-1-[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone

2-(benzotriazol-2-yl)-1-[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone (PubChem CID 95801796) has the molecular formula C21H20F3N7O and a molecular weight of 443.43 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-1-[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-1-[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
PubChem CID95801796
Molecular FormulaC21H20F3N7O
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC Name2-(benzotriazol-2-yl)-1-[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
SMILESCc1cc2nc([C@@H]3CCCN(C(=O)Cn4nc5ccccc5n4)C3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H20F3N7O/c1-13-9-19-25-17(10-18(21(22,23)24)31(19)26-13)14-5-4-8-29(11-14)20(32)12-30-27-15-6-2-3-7-16(15)28-30/h2-3,6-7,9-10,14H,4-5,8,11-12H2,1H3/t14-/m1/s1
InChIKeyPUGBVPKDXZXUOU-CQSZACIVSA-N
XLogP3.21
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-chlorophenyl)-1-[(3S)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 95801779
(1,1-dioxothiolan-3-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 110220960
(6-fluoro-1H-benzimidazol-2-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 110245120
1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 95801662
1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone
CID 95801688
[4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate
CID 95801736
5-(1-cyclohexylpiperidin-3-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110220919
5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110220911
(2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one
CID 95801719
8-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]quinoline
CID 95801734
3-(5-methylpyrazol-1-yl)-1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
CID 110245114
[3-(dimethylamino)phenyl]-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 95801664

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-1-[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(benzotriazol-2-yl)-1-[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone (CID 95801796) is 2-(benzotriazol-2-yl)-1-[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-2-yl)-1-[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-2-yl)-1-[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone is Cc1cc2nc([C@@H]3CCCN(C(=O)Cn4nc5ccccc5n4)C3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 2-(benzotriazol-2-yl)-1-[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
The InChIKey is PUGBVPKDXZXUOU-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20F3N7O/c1-13-9-19-25-17(10-18(21(22,23)24)31(19)26-13)14-5-4-8-29(11-14)20(32)12-30-27-15-6-2-3-7-16(15)28-30/h2-3,6-7,9-10,14H,4-5,8,11-12H2,1H3/t14-/m1/s1.
What are the key properties of 2-(benzotriazol-2-yl)-1-[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
2-(benzotriazol-2-yl)-1-[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone has a molecular weight of 443.43 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-1-[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95801796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).