[2-(furan-2-yl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanone

C16H20N4O2 — CID 136543492

IUPAC[2-(furan-2-yl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanone
SMILESCn1nnc2c1CC(C(=O)N1CCCC1c1ccco1)CC2
InChIInChI=1S/C16H20N4O2/c1-19-14-10-11(6-7-12(14)17-18-19)16(21)20-8-2-4-13(20)15-5-3-9-22-15/h3,5,9,11,13H,2,4,6-8,10H2,1H3
InChIKeyOQDYQKPYRRSWBH-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.88
Rot. Bonds2

About [2-(furan-2-yl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanone

[2-(furan-2-yl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanone (PubChem CID 136543492) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is [2-(furan-2-yl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanone.

Molecular Properties

Compound Name[2-(furan-2-yl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanone
PubChem CID136543492
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name[2-(furan-2-yl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanone
SMILESCn1nnc2c1CC(C(=O)N1CCCC1c1ccco1)CC2
InChIInChI=1S/C16H20N4O2/c1-19-14-10-11(6-7-12(14)17-18-19)16(21)20-8-2-4-13(20)15-5-3-9-22-15/h3,5,9,11,13H,2,4,6-8,10H2,1H3
InChIKeyOQDYQKPYRRSWBH-UHFFFAOYSA-N
XLogP1.88
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(furan-2-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674179
1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 124500835
[2-(furan-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-5-yl)methanone
CID 154801022
1-[2-(furan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 51346068
[(2R)-2-(furan-2-yl)azepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 125165574
trans-(1R,2R)-2-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 99851614
[(2S)-2-(furan-2-yl)azepan-1-yl]-pyrrolidin-1-ylmethanone
CID 95728453
tert-butyl (2S)-2-(furan-2-yl)piperidine-1-carboxylate
CID 124500862
4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 124701060
1-[2-(furan-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 131897278
[(2R)-2-(furan-2-yl)azepan-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 95725001
[2-(furan-2-yl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 20895623

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-yl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanone?
The IUPAC name of [2-(furan-2-yl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanone (CID 136543492) is [2-(furan-2-yl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanone.
What is the SMILES notation for [2-(furan-2-yl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanone?
The canonical SMILES for [2-(furan-2-yl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanone is Cn1nnc2c1CC(C(=O)N1CCCC1c1ccco1)CC2.
What is the InChIKey of [2-(furan-2-yl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanone?
The InChIKey is OQDYQKPYRRSWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-19-14-10-11(6-7-12(14)17-18-19)16(21)20-8-2-4-13(20)15-5-3-9-22-15/h3,5,9,11,13H,2,4,6-8,10H2,1H3.
What are the key properties of [2-(furan-2-yl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanone?
[2-(furan-2-yl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanone has a molecular weight of 300.36 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-yl)pyrrolidin-1-yl]-(3-methyl-4,5,6,7-tetrahydrobenzotriazol-5-yl)methanone is sourced from PubChem (CID 136543492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).