3-(6,8-dimethoxy-3,4-dimethylpyrazolo[4,3-c]quinolin-1-yl)benzonitrile

C21H18N4O2 — CID 110173773

IUPAC3-(6,8-dimethoxy-3,4-dimethylpyrazolo[4,3-c]quinolin-1-yl)benzonitrile
SMILESCOc1cc(OC)c2nc(C)c3c(C)nn(-c4cccc(C#N)c4)c3c2c1
InChIInChI=1S/C21H18N4O2/c1-12-19-13(2)24-25(15-7-5-6-14(8-15)11-22)21(19)17-9-16(26-3)10-18(27-4)20(17)23-12/h5-10H,1-4H3
InChIKeyISEUMURLJYBBNV-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.08
Rot. Bonds3

About 3-(6,8-dimethoxy-3,4-dimethylpyrazolo[4,3-c]quinolin-1-yl)benzonitrile

3-(6,8-dimethoxy-3,4-dimethylpyrazolo[4,3-c]quinolin-1-yl)benzonitrile (PubChem CID 110173773) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-(6,8-dimethoxy-3,4-dimethylpyrazolo[4,3-c]quinolin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(6,8-dimethoxy-3,4-dimethylpyrazolo[4,3-c]quinolin-1-yl)benzonitrile
PubChem CID110173773
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name3-(6,8-dimethoxy-3,4-dimethylpyrazolo[4,3-c]quinolin-1-yl)benzonitrile
SMILESCOc1cc(OC)c2nc(C)c3c(C)nn(-c4cccc(C#N)c4)c3c2c1
InChIInChI=1S/C21H18N4O2/c1-12-19-13(2)24-25(15-7-5-6-14(8-15)11-22)21(19)17-9-16(26-3)10-18(27-4)20(17)23-12/h5-10H,1-4H3
InChIKeyISEUMURLJYBBNV-UHFFFAOYSA-N
XLogP4.08
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-methoxy-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 151912246
1-(2-chlorophenyl)-6-methoxy-3,4-dimethylpyrazolo[4,3-c]quinoline
CID 110173752
3-[5-amino-4-(4-methoxyphenyl)triazol-1-yl]benzonitrile
CID 82370354
4-(dimethylamino)-6,8-dimethoxy-2-methylquinoline-3-carbonitrile
CID 82247580
3-(5-methoxyindol-1-yl)benzonitrile
CID 13324712
3-[(3,4-dimethyl-1-phenylpyrazolo[5,4-b]pyridin-6-yl)oxymethyl]benzonitrile
CID 50793788
4-chloro-6,8-dimethoxy-2-methylquinazoline
CID 89399960
3-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile
CID 105481976
2-amino-3-(3-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104714790
1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 18549577
O-methyl 2-(3-cyanophenyl)-5-methylpyrazole-3-carbothioate
CID 87582409
6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 4890247

Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dimethoxy-3,4-dimethylpyrazolo[4,3-c]quinolin-1-yl)benzonitrile?
The IUPAC name of 3-(6,8-dimethoxy-3,4-dimethylpyrazolo[4,3-c]quinolin-1-yl)benzonitrile (CID 110173773) is 3-(6,8-dimethoxy-3,4-dimethylpyrazolo[4,3-c]quinolin-1-yl)benzonitrile.
What is the SMILES notation for 3-(6,8-dimethoxy-3,4-dimethylpyrazolo[4,3-c]quinolin-1-yl)benzonitrile?
The canonical SMILES for 3-(6,8-dimethoxy-3,4-dimethylpyrazolo[4,3-c]quinolin-1-yl)benzonitrile is COc1cc(OC)c2nc(C)c3c(C)nn(-c4cccc(C#N)c4)c3c2c1.
What is the InChIKey of 3-(6,8-dimethoxy-3,4-dimethylpyrazolo[4,3-c]quinolin-1-yl)benzonitrile?
The InChIKey is ISEUMURLJYBBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-12-19-13(2)24-25(15-7-5-6-14(8-15)11-22)21(19)17-9-16(26-3)10-18(27-4)20(17)23-12/h5-10H,1-4H3.
What are the key properties of 3-(6,8-dimethoxy-3,4-dimethylpyrazolo[4,3-c]quinolin-1-yl)benzonitrile?
3-(6,8-dimethoxy-3,4-dimethylpyrazolo[4,3-c]quinolin-1-yl)benzonitrile has a molecular weight of 358.40 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dimethoxy-3,4-dimethylpyrazolo[4,3-c]quinolin-1-yl)benzonitrile is sourced from PubChem (CID 110173773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).