2-[3-(methylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclobutane-1-carbonitrile

C12H13N5O — CID 137026592

IUPAC2-[3-(methylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclobutane-1-carbonitrile
SMILESCNc1nn(C2CCC2C#N)c2cc[nH]c(=O)c12
InChIInChI=1S/C12H13N5O/c1-14-11-10-9(4-5-15-12(10)18)17(16-11)8-3-2-7(8)6-13/h4-5,7-8H,2-3H2,1H3,(H,14,16)(H,15,18)
InChIKeyIQMCCLAVIGUXQV-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.24
Rot. Bonds2

About 2-[3-(methylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclobutane-1-carbonitrile

2-[3-(methylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclobutane-1-carbonitrile (PubChem CID 137026592) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-[3-(methylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name2-[3-(methylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclobutane-1-carbonitrile
PubChem CID137026592
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name2-[3-(methylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclobutane-1-carbonitrile
SMILESCNc1nn(C2CCC2C#N)c2cc[nH]c(=O)c12
InChIInChI=1S/C12H13N5O/c1-14-11-10-9(4-5-15-12(10)18)17(16-11)8-3-2-7(8)6-13/h4-5,7-8H,2-3H2,1H3,(H,14,16)(H,15,18)
InChIKeyIQMCCLAVIGUXQV-UHFFFAOYSA-N
XLogP1.24
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 2-[3-(methylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclobutane-1-carbonitrile (CID 137026592) is 2-[3-(methylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 2-[3-(methylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 2-[3-(methylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclobutane-1-carbonitrile is CNc1nn(C2CCC2C#N)c2cc[nH]c(=O)c12.
What is the InChIKey of 2-[3-(methylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclobutane-1-carbonitrile?
The InChIKey is IQMCCLAVIGUXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c1-14-11-10-9(4-5-15-12(10)18)17(16-11)8-3-2-7(8)6-13/h4-5,7-8H,2-3H2,1H3,(H,14,16)(H,15,18).
What are the key properties of 2-[3-(methylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclobutane-1-carbonitrile?
2-[3-(methylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 243.27 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 137026592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).