4-(2-chlorophenyl)-3-(2,2-dimethoxyethyl)-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

C20H23ClN4O2 — CID 91071488

IUPAC4-(2-chlorophenyl)-3-(2,2-dimethoxyethyl)-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESCCCC1=Nc2n[nH]c(CC(OC)OC)c2C(c2ccccc2Cl)C1C#N
InChIInChI=1S/C20H23ClN4O2/c1-4-7-15-13(11-22)18(12-8-5-6-9-14(12)21)19-16(10-17(26-2)27-3)24-25-20(19)23-15/h5-6,8-9,13,17-18H,4,7,10H2,1-3H3,(H,24,25)
InChIKeyILOHMUDZVSVSJW-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.38
Rot. Bonds7

About 4-(2-chlorophenyl)-3-(2,2-dimethoxyethyl)-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

4-(2-chlorophenyl)-3-(2,2-dimethoxyethyl)-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 91071488) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-(2,2-dimethoxyethyl)-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-(2,2-dimethoxyethyl)-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
PubChem CID91071488
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name4-(2-chlorophenyl)-3-(2,2-dimethoxyethyl)-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESCCCC1=Nc2n[nH]c(CC(OC)OC)c2C(c2ccccc2Cl)C1C#N
InChIInChI=1S/C20H23ClN4O2/c1-4-7-15-13(11-22)18(12-8-5-6-9-14(12)21)19-16(10-17(26-2)27-3)24-25-20(19)23-15/h5-6,8-9,13,17-18H,4,7,10H2,1-3H3,(H,24,25)
InChIKeyILOHMUDZVSVSJW-UHFFFAOYSA-N
XLogP4.38
TPSA83.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-chlorophenyl)-3-methyl-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 91391062
4-(2-chlorophenyl)-5-isocyano-6-propyl-3-thiophen-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine
CID 90990158
4-(2-chlorophenyl)-5-isocyano-3-naphthalen-2-yl-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine
CID 91136284
4-(2-chloro-3-nitrophenyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 90980914
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chlorophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 90910724
6-amino-4-(2-methoxyphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 645658
4-(2-chlorophenyl)-5-nitro-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 90732303
3-[4-[2-hydroxy-3-(propylamino)propoxy]phenoxy]propyl 4-(2-chlorophenyl)-3-cyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
CID 91408785
4-(2-chlorophenyl)-3-cyclohexyl-5-isocyano-6-propyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine
CID 135617496
4-(2-chlorophenyl)-3-(furan-2-yl)-6-propyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 135583825
tert-butyl 4-(2-chlorophenyl)-5-cyano-6-(morpholin-4-ylmethyl)-4,5-dihydropyrazolo[3,4-b]pyridine-2-carboxylate
CID 91426137
(4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile
CID 6956939

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3-(2,2-dimethoxyethyl)-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The IUPAC name of 4-(2-chlorophenyl)-3-(2,2-dimethoxyethyl)-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (CID 91071488) is 4-(2-chlorophenyl)-3-(2,2-dimethoxyethyl)-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-(2-chlorophenyl)-3-(2,2-dimethoxyethyl)-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-(2-chlorophenyl)-3-(2,2-dimethoxyethyl)-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is CCCC1=Nc2n[nH]c(CC(OC)OC)c2C(c2ccccc2Cl)C1C#N.
What is the InChIKey of 4-(2-chlorophenyl)-3-(2,2-dimethoxyethyl)-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The InChIKey is ILOHMUDZVSVSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c1-4-7-15-13(11-22)18(12-8-5-6-9-14(12)21)19-16(10-17(26-2)27-3)24-25-20(19)23-15/h5-6,8-9,13,17-18H,4,7,10H2,1-3H3,(H,24,25).
What are the key properties of 4-(2-chlorophenyl)-3-(2,2-dimethoxyethyl)-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
4-(2-chlorophenyl)-3-(2,2-dimethoxyethyl)-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 386.88 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-(2,2-dimethoxyethyl)-6-propyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 91071488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).