2-(benzotriazol-1-yl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone

C17H20N6O — CID 124992393

IUPAC2-(benzotriazol-1-yl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(Cn1nnc2ccccc21)N1CCC[C@H](Cc2ccn[nH]2)C1
InChIInChI=1S/C17H20N6O/c24-17(12-23-16-6-2-1-5-15(16)20-21-23)22-9-3-4-13(11-22)10-14-7-8-18-19-14/h1-2,5-8,13H,3-4,9-12H2,(H,18,19)/t13-/m1/s1
InChIKeyPQFUORFUJMZXCC-CYBMUJFWSA-N
MW324.39 g/mol
LogP1.64
Rot. Bonds4

About 2-(benzotriazol-1-yl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone

2-(benzotriazol-1-yl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 124992393) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone
PubChem CID124992393
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name2-(benzotriazol-1-yl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(Cn1nnc2ccccc21)N1CCC[C@H](Cc2ccn[nH]2)C1
InChIInChI=1S/C17H20N6O/c24-17(12-23-16-6-2-1-5-15(16)20-21-23)22-9-3-4-13(11-22)10-14-7-8-18-19-14/h1-2,5-8,13H,3-4,9-12H2,(H,18,19)/t13-/m1/s1
InChIKeyPQFUORFUJMZXCC-CYBMUJFWSA-N
XLogP1.64
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-pyrazol-1-yl-1-[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone
CID 124968736
3-[2-oxo-2-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 125023822
2-cyclopropyl-1-[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone
CID 125024753
6-methyl-2-[2-oxo-2-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethyl]pyridazin-3-one
CID 110106439
2-(2-methylimidazol-1-yl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone
CID 125016000
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 154795469
3-(benzotriazol-1-yl)-1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]propan-1-one
CID 125006402
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 46542392
(1,2-dimethylindol-3-yl)-[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone
CID 125013112
2-(benzotriazol-1-yl)-1-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95341017
(4-fluorophenyl)-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone
CID 110106358
2-(2-methylimidazo[1,2-a]pyridin-3-yl)-1-[(3S)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone
CID 124998993

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone (CID 124992393) is 2-(benzotriazol-1-yl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone is O=C(Cn1nnc2ccccc21)N1CCC[C@H](Cc2ccn[nH]2)C1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is PQFUORFUJMZXCC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N6O/c24-17(12-23-16-6-2-1-5-15(16)20-21-23)22-9-3-4-13(11-22)10-14-7-8-18-19-14/h1-2,5-8,13H,3-4,9-12H2,(H,18,19)/t13-/m1/s1.
What are the key properties of 2-(benzotriazol-1-yl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone?
2-(benzotriazol-1-yl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 324.39 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 124992393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).