2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride

C14H25Cl2N3O3 — CID 142749356

IUPAC2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride
SMILESCCCCC(CCN1CCc2[nH][nH]c(=O)c2C1)C(=O)O.Cl.Cl
InChIInChI=1S/C14H23N3O3.2ClH/c1-2-3-4-10(14(19)20)5-7-17-8-6-12-11(9-17)13(18)16-15-12;;/h10H,2-9H2,1H3,(H,19,20)(H2,15,16,18);2*1H
InChIKeyQABZCDSIQWVOAJ-UHFFFAOYSA-N
MW354.28 g/mol
LogP2.19
Rot. Bonds7

About 2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride

2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride (PubChem CID 142749356) has the molecular formula C14H25Cl2N3O3 and a molecular weight of 354.28 g/mol. Its IUPAC name is 2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride
PubChem CID142749356
Molecular FormulaC14H25Cl2N3O3
Molecular Weight354.28 g/mol
Exact Mass353.13
IUPAC Name2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride
SMILESCCCCC(CCN1CCc2[nH][nH]c(=O)c2C1)C(=O)O.Cl.Cl
InChIInChI=1S/C14H23N3O3.2ClH/c1-2-3-4-10(14(19)20)5-7-17-8-6-12-11(9-17)13(18)16-15-12;;/h10H,2-9H2,1H3,(H,19,20)(H2,15,16,18);2*1H
InChIKeyQABZCDSIQWVOAJ-UHFFFAOYSA-N
XLogP2.19
TPSA89.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride?
The IUPAC name of 2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride (CID 142749356) is 2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride.
What is the SMILES notation for 2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride?
The canonical SMILES for 2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride is CCCCC(CCN1CCc2[nH][nH]c(=O)c2C1)C(=O)O.Cl.Cl.
What is the InChIKey of 2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride?
The InChIKey is QABZCDSIQWVOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3.2ClH/c1-2-3-4-10(14(19)20)5-7-17-8-6-12-11(9-17)13(18)16-15-12;;/h10H,2-9H2,1H3,(H,19,20)(H2,15,16,18);2*1H.
What are the key properties of 2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride?
2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride has a molecular weight of 354.28 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride is sourced from PubChem (CID 142749356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).