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

C13H16N6O — CID 136639154

IUPAC2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile
SMILESN#CCC1(n2nc(N)c3c(=O)[nH]ccc32)CCNCC1
InChIInChI=1S/C13H16N6O/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)
InChIKeyXITLDIDQZDIGEB-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.30
Rot. Bonds2

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

2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile (PubChem CID 136639154) has the molecular formula C13H16N6O and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile
PubChem CID136639154
Molecular FormulaC13H16N6O
Molecular Weight272.31 g/mol
Exact Mass272.14
IUPAC Name2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile
SMILESN#CCC1(n2nc(N)c3c(=O)[nH]ccc32)CCNCC1
InChIInChI=1S/C13H16N6O/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)
InChIKeyXITLDIDQZDIGEB-UHFFFAOYSA-N
XLogP0.30
TPSA112.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.30
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?
The IUPAC name of 2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile (CID 136639154) is 2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile is 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?
The InChIKey is XITLDIDQZDIGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O/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).
What are the key properties of 2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile?
2-[4-(3-amino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-4-yl]acetonitrile has a molecular weight of 272.31 g/mol, XLogP of 0.30, 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 is sourced from PubChem (CID 136639154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).