4-(2-chloro-3-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile

C16H14ClN5O2 — CID 90980914

IUPAC4-(2-chloro-3-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCCCC1=Nc2[nH]ncc2C(c2cccc([N+](=O)[O-])c2Cl)C1C#N
InChIInChI=1S/C16H14ClN5O2/c1-2-4-12-10(7-18)14(11-8-19-21-16(11)20-12)9-5-3-6-13(15(9)17)22(23)24/h3,5-6,8,10,14H,2,4H2,1H3,(H,19,21)
InChIKeyVYMBDLWZZPRUGV-UHFFFAOYSA-N
MW343.77 g/mol
LogP4.13
Rot. Bonds4

About 4-(2-chloro-3-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile

4-(2-chloro-3-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 90980914) has the molecular formula C16H14ClN5O2 and a molecular weight of 343.77 g/mol. Its IUPAC name is 4-(2-chloro-3-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-chloro-3-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID90980914
Molecular FormulaC16H14ClN5O2
Molecular Weight343.77 g/mol
Exact Mass343.08
IUPAC Name4-(2-chloro-3-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCCCC1=Nc2[nH]ncc2C(c2cccc([N+](=O)[O-])c2Cl)C1C#N
InChIInChI=1S/C16H14ClN5O2/c1-2-4-12-10(7-18)14(11-8-19-21-16(11)20-12)9-5-3-6-13(15(9)17)22(23)24/h3,5-6,8,10,14H,2,4H2,1H3,(H,19,21)
InChIKeyVYMBDLWZZPRUGV-UHFFFAOYSA-N
XLogP4.13
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-chlorophenyl)-5-nitro-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 90732303
4-(2-bromo-3-cyanophenyl)-6-ethyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 91521282
ethyl 4-(2-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 90999871
4-(2,3-dichlorophenyl)-6-ethyl-5-nitro-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 91255498
2-bromo-3-(6-propyl-5-pyridin-2-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
CID 90982865
ethyl 4-(2,6-dichlorophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 90809353
ethyl 4-(3-fluoro-2-methylphenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 90752793
ethyl 4-(2-ethylphenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 91245570
ethyl 4-(2-fluorophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 91273068
5-isocyano-4-(6-methyl-2-pyridinyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 91424024
(4S)-6-amino-4-(2-nitrophenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 743726
4-(2-bromo-3-cyanophenyl)-6-cyclopentyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 91357529

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 4-(2-chloro-3-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 90980914) is 4-(2-chloro-3-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-(2-chloro-3-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-(2-chloro-3-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is CCCC1=Nc2[nH]ncc2C(c2cccc([N+](=O)[O-])c2Cl)C1C#N.
What is the InChIKey of 4-(2-chloro-3-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is VYMBDLWZZPRUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2/c1-2-4-12-10(7-18)14(11-8-19-21-16(11)20-12)9-5-3-6-13(15(9)17)22(23)24/h3,5-6,8,10,14H,2,4H2,1H3,(H,19,21).
What are the key properties of 4-(2-chloro-3-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
4-(2-chloro-3-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 343.77 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 90980914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).