2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone

C19H20N4O — CID 102557213

IUPAC2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C)cc(C2CCCN2C(=O)c2ccc3n[nH]nc3c2)c1
InChIInChI=1S/C19H20N4O/c1-12-8-13(2)10-15(9-12)18-4-3-7-23(18)19(24)14-5-6-16-17(11-14)21-22-20-16/h5-6,8-11,18H,3-4,7H2,1-2H3,(H,20,21,22)
InChIKeyRSIMUGBWABCPKY-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.55
Rot. Bonds2

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

2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone (PubChem CID 102557213) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone
PubChem CID102557213
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C)cc(C2CCCN2C(=O)c2ccc3n[nH]nc3c2)c1
InChIInChI=1S/C19H20N4O/c1-12-8-13(2)10-15(9-12)18-4-3-7-23(18)19(24)14-5-6-16-17(11-14)21-22-20-16/h5-6,8-11,18H,3-4,7H2,1-2H3,(H,20,21,22)
InChIKeyRSIMUGBWABCPKY-UHFFFAOYSA-N
XLogP3.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone
CID 24658228
2H-benzotriazol-5-yl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 24658259
2H-benzotriazol-5-yl-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
CID 124994429
2H-benzotriazol-5-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 18130242
3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 86951387
2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 136518832
2H-benzotriazol-5-yl-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95349539
[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 86951452
(2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid
CID 66263146
2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 110117207
[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone
CID 130423718
(2,6-dipyridin-2-yl-4-pyridinyl)-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 171673570

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone (CID 102557213) is 2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone is Cc1cc(C)cc(C2CCCN2C(=O)c2ccc3n[nH]nc3c2)c1.
What is the InChIKey of 2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is RSIMUGBWABCPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-12-8-13(2)10-15(9-12)18-4-3-7-23(18)19(24)14-5-6-16-17(11-14)21-22-20-16/h5-6,8-11,18H,3-4,7H2,1-2H3,(H,20,21,22).
What are the key properties of 2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone?
2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 320.40 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 102557213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).