4-(6-chlorocyclohexa-1,3-dien-1-yl)-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile

C16H17ClN4 — CID 142173611

IUPAC4-(6-chlorocyclohexa-1,3-dien-1-yl)-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCC(C)C1=C(C#N)C(C2=CC=CCC2Cl)c2cn[nH]c2N1
InChIInChI=1S/C16H17ClN4/c1-9(2)15-11(7-18)14(10-5-3-4-6-13(10)17)12-8-19-21-16(12)20-15/h3-5,8-9,13-14H,6H2,1-2H3,(H2,19,20,21)
InChIKeyFSBAGDZTSNGMEC-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.85
Rot. Bonds2

About 4-(6-chlorocyclohexa-1,3-dien-1-yl)-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile

4-(6-chlorocyclohexa-1,3-dien-1-yl)-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 142173611) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-(6-chlorocyclohexa-1,3-dien-1-yl)-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(6-chlorocyclohexa-1,3-dien-1-yl)-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID142173611
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name4-(6-chlorocyclohexa-1,3-dien-1-yl)-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCC(C)C1=C(C#N)C(C2=CC=CCC2Cl)c2cn[nH]c2N1
InChIInChI=1S/C16H17ClN4/c1-9(2)15-11(7-18)14(10-5-3-4-6-13(10)17)12-8-19-21-16(12)20-15/h3-5,8-9,13-14H,6H2,1-2H3,(H2,19,20,21)
InChIKeyFSBAGDZTSNGMEC-UHFFFAOYSA-N
XLogP3.85
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chlorocyclohexa-1,3-dien-1-yl)-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 4-(6-chlorocyclohexa-1,3-dien-1-yl)-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 142173611) is 4-(6-chlorocyclohexa-1,3-dien-1-yl)-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-(6-chlorocyclohexa-1,3-dien-1-yl)-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-(6-chlorocyclohexa-1,3-dien-1-yl)-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is CC(C)C1=C(C#N)C(C2=CC=CCC2Cl)c2cn[nH]c2N1.
What is the InChIKey of 4-(6-chlorocyclohexa-1,3-dien-1-yl)-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is FSBAGDZTSNGMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c1-9(2)15-11(7-18)14(10-5-3-4-6-13(10)17)12-8-19-21-16(12)20-15/h3-5,8-9,13-14H,6H2,1-2H3,(H2,19,20,21).
What are the key properties of 4-(6-chlorocyclohexa-1,3-dien-1-yl)-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
4-(6-chlorocyclohexa-1,3-dien-1-yl)-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 300.79 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chlorocyclohexa-1,3-dien-1-yl)-6-propan-2-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 142173611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).