4-(1-methylpyrazol-4-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile

C15H16N4O — CID 118589182

IUPAC4-(1-methylpyrazol-4-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile
SMILESCn1cc(-c2c3c([nH]c(=O)c2C#N)CCCCC3)cn1
InChIInChI=1S/C15H16N4O/c1-19-9-10(8-17-19)14-11-5-3-2-4-6-13(11)18-15(20)12(14)7-16/h8-9H,2-6H2,1H3,(H,18,20)
InChIKeySPTLARKSTBQZDH-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.92
Rot. Bonds1

About 4-(1-methylpyrazol-4-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile

4-(1-methylpyrazol-4-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile (PubChem CID 118589182) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile
PubChem CID118589182
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name4-(1-methylpyrazol-4-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile
SMILESCn1cc(-c2c3c([nH]c(=O)c2C#N)CCCCC3)cn1
InChIInChI=1S/C15H16N4O/c1-19-9-10(8-17-19)14-11-5-3-2-4-6-13(11)18-15(20)12(14)7-16/h8-9H,2-6H2,1H3,(H,18,20)
InChIKeySPTLARKSTBQZDH-UHFFFAOYSA-N
XLogP1.92
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile (CID 118589182) is 4-(1-methylpyrazol-4-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile is Cn1cc(-c2c3c([nH]c(=O)c2C#N)CCCCC3)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is SPTLARKSTBQZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-19-9-10(8-17-19)14-11-5-3-2-4-6-13(11)18-15(20)12(14)7-16/h8-9H,2-6H2,1H3,(H,18,20).
What are the key properties of 4-(1-methylpyrazol-4-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile?
4-(1-methylpyrazol-4-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 268.32 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 118589182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).