4-(2-chlorophenyl)-6-(dimethoxymethyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine

C16H15ClN4O2 — CID 135617493

IUPAC4-(2-chlorophenyl)-6-(dimethoxymethyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1=C(C(OC)OC)Nc2[nH]ncc2C1c1ccccc1Cl
InChIInChI=1S/C16H15ClN4O2/c1-18-13-12(9-6-4-5-7-11(9)17)10-8-19-21-15(10)20-14(13)16(22-2)23-3/h4-8,12,16H,2-3H3,(H2,19,20,21)
InChIKeySBGWOKIXAFAONT-UHFFFAOYSA-N
MW330.78 g/mol
LogP3.37
Rot. Bonds4

About 4-(2-chlorophenyl)-6-(dimethoxymethyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine

4-(2-chlorophenyl)-6-(dimethoxymethyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine (PubChem CID 135617493) has the molecular formula C16H15ClN4O2 and a molecular weight of 330.78 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-6-(dimethoxymethyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-6-(dimethoxymethyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
PubChem CID135617493
Molecular FormulaC16H15ClN4O2
Molecular Weight330.78 g/mol
Exact Mass330.09
IUPAC Name4-(2-chlorophenyl)-6-(dimethoxymethyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1=C(C(OC)OC)Nc2[nH]ncc2C1c1ccccc1Cl
InChIInChI=1S/C16H15ClN4O2/c1-18-13-12(9-6-4-5-7-11(9)17)10-8-19-21-15(10)20-14(13)16(22-2)23-3/h4-8,12,16H,2-3H3,(H2,19,20,21)
InChIKeySBGWOKIXAFAONT-UHFFFAOYSA-N
XLogP3.37
TPSA63.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-6-(dimethoxymethyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The IUPAC name of 4-(2-chlorophenyl)-6-(dimethoxymethyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine (CID 135617493) is 4-(2-chlorophenyl)-6-(dimethoxymethyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 4-(2-chlorophenyl)-6-(dimethoxymethyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The canonical SMILES for 4-(2-chlorophenyl)-6-(dimethoxymethyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine is [C-]#[N+]C1=C(C(OC)OC)Nc2[nH]ncc2C1c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-6-(dimethoxymethyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The InChIKey is SBGWOKIXAFAONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2/c1-18-13-12(9-6-4-5-7-11(9)17)10-8-19-21-15(10)20-14(13)16(22-2)23-3/h4-8,12,16H,2-3H3,(H2,19,20,21).
What are the key properties of 4-(2-chlorophenyl)-6-(dimethoxymethyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
4-(2-chlorophenyl)-6-(dimethoxymethyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine has a molecular weight of 330.78 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-6-(dimethoxymethyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 135617493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).