(2S)-2-(3,4-dimethoxyphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one

C17H21N3O3 — CID 96528819

IUPAC(2S)-2-(3,4-dimethoxyphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one
SMILESCOc1ccc([C@H](C)C(=O)N2CCc3[nH]ncc3C2)cc1OC
InChIInChI=1S/C17H21N3O3/c1-11(12-4-5-15(22-2)16(8-12)23-3)17(21)20-7-6-14-13(10-20)9-18-19-14/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyZDKIVIUFRHQJSH-NSHDSACASA-N
MW315.37 g/mol
LogP2.12
Rot. Bonds4

About (2S)-2-(3,4-dimethoxyphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one

(2S)-2-(3,4-dimethoxyphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one (PubChem CID 96528819) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one
PubChem CID96528819
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one
SMILESCOc1ccc([C@H](C)C(=O)N2CCc3[nH]ncc3C2)cc1OC
InChIInChI=1S/C17H21N3O3/c1-11(12-4-5-15(22-2)16(8-12)23-3)17(21)20-7-6-14-13(10-20)9-18-19-14/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyZDKIVIUFRHQJSH-NSHDSACASA-N
XLogP2.12
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl-(4,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 86859664
2-amino-2-(4-phenylphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 167814571
1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one
CID 154840919
(2S)-2-methyl-4-phenoxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
CID 95904770
(2S)-2-anilino-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
CID 28871514
(2-methoxyphenyl) 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 172708505
(2-butan-2-yloxy-4-pyridinyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 75446913
2-(2-propan-2-ylphenoxy)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 155945432
formic acid;N-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide
CID 175926714
4-carbamimidoyl-N-[(2S)-1-oxo-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-2-yl]benzamide
CID 141006224
[5-(4-methoxyphenyl)-1,3-oxazol-4-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 146088841
3-[(2R)-4-methylpentan-2-yl]oxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 97050780

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one (CID 96528819) is (2S)-2-(3,4-dimethoxyphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one is COc1ccc([C@H](C)C(=O)N2CCc3[nH]ncc3C2)cc1OC.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one?
The InChIKey is ZDKIVIUFRHQJSH-NSHDSACASA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11(12-4-5-15(22-2)16(8-12)23-3)17(21)20-7-6-14-13(10-20)9-18-19-14/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one?
(2S)-2-(3,4-dimethoxyphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one has a molecular weight of 315.37 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyphenyl)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 96528819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).