1-[(2R)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C21H24N4O — CID 95283925

IUPAC1-[(2R)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCC[C@@H]1Cc1cccc2ccccc12
InChIInChI=1S/C21H24N4O/c26-21(11-5-12-24-16-22-15-23-24)25-13-4-9-19(25)14-18-8-3-7-17-6-1-2-10-20(17)18/h1-3,6-8,10,15-16,19H,4-5,9,11-14H2/t19-/m1/s1
InChIKeyNSXBAVJZZONQMX-LJQANCHMSA-N
MW348.45 g/mol
LogP3.45
Rot. Bonds6

About 1-[(2R)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[(2R)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 95283925) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[(2R)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID95283925
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name1-[(2R)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCC[C@@H]1Cc1cccc2ccccc12
InChIInChI=1S/C21H24N4O/c26-21(11-5-12-24-16-22-15-23-24)25-13-4-9-19(25)14-18-8-3-7-17-6-1-2-10-20(17)18/h1-3,6-8,10,15-16,19H,4-5,9,11-14H2/t19-/m1/s1
InChIKeyNSXBAVJZZONQMX-LJQANCHMSA-N
XLogP3.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

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Related Compounds

3-(1-methylpyrazol-4-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 94806675
1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95315184
1-[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 96573249
1-[(2S)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 96578134
1-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70728489
[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 94801467
1-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 94106624
1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 43421122
1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95980469
(5-methylpyrazin-2-yl)-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95156928
(5-methylpyrazin-2-yl)-[2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 49049637
(3S)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[(2R)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 95283925) is 1-[(2R)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(2R)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(2R)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1CCC[C@@H]1Cc1cccc2ccccc12.
What is the InChIKey of 1-[(2R)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is NSXBAVJZZONQMX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N4O/c26-21(11-5-12-24-16-22-15-23-24)25-13-4-9-19(25)14-18-8-3-7-17-6-1-2-10-20(17)18/h1-3,6-8,10,15-16,19H,4-5,9,11-14H2/t19-/m1/s1.
What are the key properties of 1-[(2R)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[(2R)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 348.45 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 95283925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).