2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone

C16H18N6O — CID 95569415

IUPAC2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCn1cc([C@H]2CCCN2C(=O)Cn2nnc3ccccc32)cn1
InChIInChI=1S/C16H18N6O/c1-20-10-12(9-17-20)14-7-4-8-21(14)16(23)11-22-15-6-3-2-5-13(15)18-19-22/h2-3,5-6,9-10,14H,4,7-8,11H2,1H3/t14-/m1/s1
InChIKeyZPGXXLCDIYQHGL-CQSZACIVSA-N
MW310.36 g/mol
LogP1.53
Rot. Bonds3

About 2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone

2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 95569415) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID95569415
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCn1cc([C@H]2CCCN2C(=O)Cn2nnc3ccccc32)cn1
InChIInChI=1S/C16H18N6O/c1-20-10-12(9-17-20)14-7-4-8-21(14)16(23)11-22-15-6-3-2-5-13(15)18-19-22/h2-3,5-6,9-10,14H,4,7-8,11H2,1H3/t14-/m1/s1
InChIKeyZPGXXLCDIYQHGL-CQSZACIVSA-N
XLogP1.53
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 99865867
2-(benzotriazol-1-yl)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 125023926
2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 125023927
2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 124975797
2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 863050
2-(benzotriazol-1-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)ethanone
CID 51266720
2-anilino-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 119877957
2-(benzotriazol-1-yl)-1-[(2S)-2-benzylpyrrolidin-1-yl]ethanone
CID 94614680
2-(2-fluorophenyl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569592
2-anilino-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119877956
3,3-dicyclopropyl-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 95348351
2-[3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 86888161

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone (CID 95569415) is 2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone is Cn1cc([C@H]2CCCN2C(=O)Cn2nnc3ccccc32)cn1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is ZPGXXLCDIYQHGL-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N6O/c1-20-10-12(9-17-20)14-7-4-8-21(14)16(23)11-22-15-6-3-2-5-13(15)18-19-22/h2-3,5-6,9-10,14H,4,7-8,11H2,1H3/t14-/m1/s1.
What are the key properties of 2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 310.36 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95569415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).