2H-benzotriazol-5-yl-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone

C16H18N6O — CID 124973256

IUPAC2H-benzotriazol-5-yl-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1cn(C)c([C@H]2CCN(C(=O)c3ccc4n[nH]nc4c3)C2)n1
InChIInChI=1S/C16H18N6O/c1-10-8-21(2)15(17-10)12-5-6-22(9-12)16(23)11-3-4-13-14(7-11)19-20-18-13/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,18,19,20)/t12-/m0/s1
InChIKeyKIVXCDGAIHSYNL-LBPRGKRZSA-N
MW310.36 g/mol
LogP1.63
Rot. Bonds2

About 2H-benzotriazol-5-yl-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone

2H-benzotriazol-5-yl-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 124973256) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID124973256
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name2H-benzotriazol-5-yl-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1cn(C)c([C@H]2CCN(C(=O)c3ccc4n[nH]nc4c3)C2)n1
InChIInChI=1S/C16H18N6O/c1-10-8-21(2)15(17-10)12-5-6-22(9-12)16(23)11-3-4-13-14(7-11)19-20-18-13/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,18,19,20)/t12-/m0/s1
InChIKeyKIVXCDGAIHSYNL-LBPRGKRZSA-N
XLogP1.63
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3H-benzimidazol-5-yl-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 124950164
[3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-quinolin-6-ylmethanone
CID 110104793
[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 124964571
[(3R)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 125015112
2H-benzotriazol-5-yl-[(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]methanone
CID 124942665
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
2H-benzotriazol-5-yl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 110115037
2H-benzotriazol-5-yl-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 125001721
2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371858
[(3R)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 124971094
1-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-naphthalen-2-ylethanone
CID 125013817
4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136861424

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone (CID 124973256) is 2H-benzotriazol-5-yl-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone is Cc1cn(C)c([C@H]2CCN(C(=O)c3ccc4n[nH]nc4c3)C2)n1.
What is the InChIKey of 2H-benzotriazol-5-yl-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is KIVXCDGAIHSYNL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N6O/c1-10-8-21(2)15(17-10)12-5-6-22(9-12)16(23)11-3-4-13-14(7-11)19-20-18-13/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,18,19,20)/t12-/m0/s1.
What are the key properties of 2H-benzotriazol-5-yl-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone?
2H-benzotriazol-5-yl-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 310.36 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124973256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).