(2S)-2-methyl-4-phenoxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one

C17H21N3O2 — CID 95904770

IUPAC(2S)-2-methyl-4-phenoxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
SMILESC[C@@H](CCOc1ccccc1)C(=O)N1CCc2[nH]ncc2C1
InChIInChI=1S/C17H21N3O2/c1-13(8-10-22-15-5-3-2-4-6-15)17(21)20-9-7-16-14(12-20)11-18-19-16/h2-6,11,13H,7-10,12H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyFACKNOVOXBSKKZ-ZDUSSCGKSA-N
MW299.37 g/mol
LogP2.40
Rot. Bonds5

About (2S)-2-methyl-4-phenoxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one

(2S)-2-methyl-4-phenoxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one (PubChem CID 95904770) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S)-2-methyl-4-phenoxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-phenoxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
PubChem CID95904770
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(2S)-2-methyl-4-phenoxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
SMILESC[C@@H](CCOc1ccccc1)C(=O)N1CCc2[nH]ncc2C1
InChIInChI=1S/C17H21N3O2/c1-13(8-10-22-15-5-3-2-4-6-15)17(21)20-9-7-16-14(12-20)11-18-19-16/h2-6,11,13H,7-10,12H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyFACKNOVOXBSKKZ-ZDUSSCGKSA-N
XLogP2.40
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-methyl-4-phenoxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one with MolForge

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Related Compounds

(2S)-2-anilino-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
CID 28871514
(4-butoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 86859849
2-amino-2-(4-phenylphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 167814571
2-(2-propan-2-ylphenoxy)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 155945432
2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride
CID 119580316
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
CID 119413028
3-[(2R)-4-methylpentan-2-yl]oxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 97050780
(2S)-2-(3,4-dimethoxyphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 96528819
(3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid
CID 124691378
(3S)-3-methyl-1-[(2S)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid
CID 124693554
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
CID 120808139
2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 119541976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-phenoxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
The IUPAC name of (2S)-2-methyl-4-phenoxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one (CID 95904770) is (2S)-2-methyl-4-phenoxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one.
What is the SMILES notation for (2S)-2-methyl-4-phenoxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
The canonical SMILES for (2S)-2-methyl-4-phenoxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one is C[C@@H](CCOc1ccccc1)C(=O)N1CCc2[nH]ncc2C1.
What is the InChIKey of (2S)-2-methyl-4-phenoxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
The InChIKey is FACKNOVOXBSKKZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13(8-10-22-15-5-3-2-4-6-15)17(21)20-9-7-16-14(12-20)11-18-19-16/h2-6,11,13H,7-10,12H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-methyl-4-phenoxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
(2S)-2-methyl-4-phenoxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one has a molecular weight of 299.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-phenoxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one is sourced from PubChem (CID 95904770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).