2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile;hydrochloride

C13H17ClN6O — CID 136639153

IUPAC2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile;hydrochloride
SMILESCl.N#CCC1(n2nc(N)c3c(=O)[nH]ccc32)CCNCC1
InChIInChI=1S/C13H16N6O.ClH/c14-5-2-13(3-7-16-8-4-13)19-9-1-6-17-12(20)10(9)11(15)18-19;/h1,6,16H,2-4,7-8H2,(H2,15,18)(H,17,20);1H
InChIKeyCANPOIVEBNAAOK-UHFFFAOYSA-N
MW308.77 g/mol
LogP0.72
Rot. Bonds2

About 2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile;hydrochloride

2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile;hydrochloride (PubChem CID 136639153) has the molecular formula C13H17ClN6O and a molecular weight of 308.77 g/mol. Its IUPAC name is 2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile;hydrochloride.

Molecular Properties

Compound Name2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile;hydrochloride
PubChem CID136639153
Molecular FormulaC13H17ClN6O
Molecular Weight308.77 g/mol
Exact Mass308.12
IUPAC Name2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile;hydrochloride
SMILESCl.N#CCC1(n2nc(N)c3c(=O)[nH]ccc32)CCNCC1
InChIInChI=1S/C13H16N6O.ClH/c14-5-2-13(3-7-16-8-4-13)19-9-1-6-17-12(20)10(9)11(15)18-19;/h1,6,16H,2-4,7-8H2,(H2,15,18)(H,17,20);1H
InChIKeyCANPOIVEBNAAOK-UHFFFAOYSA-N
XLogP0.72
TPSA112.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile;hydrochloride?
The IUPAC name of 2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile;hydrochloride (CID 136639153) is 2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile;hydrochloride.
What is the SMILES notation for 2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile;hydrochloride?
The canonical SMILES for 2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile;hydrochloride is Cl.N#CCC1(n2nc(N)c3c(=O)[nH]ccc32)CCNCC1.
What is the InChIKey of 2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile;hydrochloride?
The InChIKey is CANPOIVEBNAAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O.ClH/c14-5-2-13(3-7-16-8-4-13)19-9-1-6-17-12(20)10(9)11(15)18-19;/h1,6,16H,2-4,7-8H2,(H2,15,18)(H,17,20);1H.
What are the key properties of 2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile;hydrochloride?
2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile;hydrochloride has a molecular weight of 308.77 g/mol, XLogP of 0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile;hydrochloride is sourced from PubChem (CID 136639153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).