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

C16H19N3O2 — CID 95977439

IUPAC(2S)-2-(3-methylphenoxy)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one
SMILESCc1cccc(O[C@@H](C)C(=O)N2CCc3[nH]ncc3C2)c1
InChIInChI=1S/C16H19N3O2/c1-11-4-3-5-14(8-11)21-12(2)16(20)19-7-6-15-13(10-19)9-17-18-15/h3-5,8-9,12H,6-7,10H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyKGMRANLCTGYYMZ-LBPRGKRZSA-N
MW285.35 g/mol
LogP2.07
Rot. Bonds3

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

(2S)-2-(3-methylphenoxy)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one (PubChem CID 95977439) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (2S)-2-(3-methylphenoxy)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(3-methylphenoxy)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one
PubChem CID95977439
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(2S)-2-(3-methylphenoxy)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one
SMILESCc1cccc(O[C@@H](C)C(=O)N2CCc3[nH]ncc3C2)c1
InChIInChI=1S/C16H19N3O2/c1-11-4-3-5-14(8-11)21-12(2)16(20)19-7-6-15-13(10-19)9-17-18-15/h3-5,8-9,12H,6-7,10H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyKGMRANLCTGYYMZ-LBPRGKRZSA-N
XLogP2.07
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylphenoxy)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one?
The IUPAC name of (2S)-2-(3-methylphenoxy)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one (CID 95977439) is (2S)-2-(3-methylphenoxy)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(3-methylphenoxy)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for (2S)-2-(3-methylphenoxy)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one is Cc1cccc(O[C@@H](C)C(=O)N2CCc3[nH]ncc3C2)c1.
What is the InChIKey of (2S)-2-(3-methylphenoxy)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one?
The InChIKey is KGMRANLCTGYYMZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-11-4-3-5-14(8-11)21-12(2)16(20)19-7-6-15-13(10-19)9-17-18-15/h3-5,8-9,12H,6-7,10H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-(3-methylphenoxy)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one?
(2S)-2-(3-methylphenoxy)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one has a molecular weight of 285.35 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylphenoxy)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 95977439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).