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

C20H15ClN4O — CID 135617475

IUPAC4-(2-chlorophenyl)-5-isocyano-6-(4-methoxyphenyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1=C(c2ccc(OC)cc2)Nc2[nH]ncc2C1c1ccccc1Cl
InChIInChI=1S/C20H15ClN4O/c1-22-19-17(14-5-3-4-6-16(14)21)15-11-23-25-20(15)24-18(19)12-7-9-13(26-2)10-8-12/h3-11,17H,2H3,(H2,23,24,25)
InChIKeyHXLHIIYZVITAFY-UHFFFAOYSA-N
MW362.82 g/mol
LogP4.92
Rot. Bonds3

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

4-(2-chlorophenyl)-5-isocyano-6-(4-methoxyphenyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine (PubChem CID 135617475) has the molecular formula C20H15ClN4O and a molecular weight of 362.82 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-5-isocyano-6-(4-methoxyphenyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-5-isocyano-6-(4-methoxyphenyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
PubChem CID135617475
Molecular FormulaC20H15ClN4O
Molecular Weight362.82 g/mol
Exact Mass362.09
IUPAC Name4-(2-chlorophenyl)-5-isocyano-6-(4-methoxyphenyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1=C(c2ccc(OC)cc2)Nc2[nH]ncc2C1c1ccccc1Cl
InChIInChI=1S/C20H15ClN4O/c1-22-19-17(14-5-3-4-6-16(14)21)15-11-23-25-20(15)24-18(19)12-7-9-13(26-2)10-8-12/h3-11,17H,2H3,(H2,23,24,25)
InChIKeyHXLHIIYZVITAFY-UHFFFAOYSA-N
XLogP4.92
TPSA54.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorophenyl)-6-(dimethoxymethyl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 135617493
5-isocyano-4-(2-methylphenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 135617570
ethyl 4-(2-chlorophenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135584151
methyl 4-(2-chlorophenyl)-6-(methoxymethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135584067
4-(2-chlorophenyl)-N,N,6-trimethyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 135583857
ethyl 4-(2-methoxyphenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135584118
1,2-dichlorobenzene;1-methoxy-4-methylbenzene
CID 158750380
(4S)-4-(2-chlorophenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135902621
(7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708866
4-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzothiadiazole
CID 135617646
5-isocyano-6-(4-methoxyphenyl)-4-(2-nitrophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 90716088
5-isocyano-4-(6-methyl-2-pyridinyl)-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 135617567

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-5-isocyano-6-(4-methoxyphenyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The IUPAC name of 4-(2-chlorophenyl)-5-isocyano-6-(4-methoxyphenyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine (CID 135617475) is 4-(2-chlorophenyl)-5-isocyano-6-(4-methoxyphenyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 4-(2-chlorophenyl)-5-isocyano-6-(4-methoxyphenyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The canonical SMILES for 4-(2-chlorophenyl)-5-isocyano-6-(4-methoxyphenyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine is [C-]#[N+]C1=C(c2ccc(OC)cc2)Nc2[nH]ncc2C1c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-5-isocyano-6-(4-methoxyphenyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The InChIKey is HXLHIIYZVITAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O/c1-22-19-17(14-5-3-4-6-16(14)21)15-11-23-25-20(15)24-18(19)12-7-9-13(26-2)10-8-12/h3-11,17H,2H3,(H2,23,24,25).
What are the key properties of 4-(2-chlorophenyl)-5-isocyano-6-(4-methoxyphenyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
4-(2-chlorophenyl)-5-isocyano-6-(4-methoxyphenyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine has a molecular weight of 362.82 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-5-isocyano-6-(4-methoxyphenyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 135617475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).