4-[7-methoxy-3-methyl-8-(thiophen-3-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile

C24H18N4O2S — CID 56591631

IUPAC4-[7-methoxy-3-methyl-8-(thiophen-3-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1ccsc1
InChIInChI=1S/C24H18N4O2S/c1-28-20-12-26-19-10-21(29-2)22(30-13-16-7-8-31-14-16)9-18(19)23(20)24(27-28)17-5-3-15(11-25)4-6-17/h3-10,12,14H,13H2,1-2H3
InChIKeyRCAFRQZBTMIUFL-UHFFFAOYSA-N
MW426.50 g/mol
LogP5.31
Rot. Bonds5

About 4-[7-methoxy-3-methyl-8-(thiophen-3-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile

4-[7-methoxy-3-methyl-8-(thiophen-3-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile (PubChem CID 56591631) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-[7-methoxy-3-methyl-8-(thiophen-3-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-methoxy-3-methyl-8-(thiophen-3-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile
PubChem CID56591631
Molecular FormulaC24H18N4O2S
Molecular Weight426.50 g/mol
Exact Mass426.12
IUPAC Name4-[7-methoxy-3-methyl-8-(thiophen-3-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1ccsc1
InChIInChI=1S/C24H18N4O2S/c1-28-20-12-26-19-10-21(29-2)22(30-13-16-7-8-31-14-16)9-18(19)23(20)24(27-28)17-5-3-15(11-25)4-6-17/h3-10,12,14H,13H2,1-2H3
InChIKeyRCAFRQZBTMIUFL-UHFFFAOYSA-N
XLogP5.31
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-methoxy-3-methyl-8-(thiophen-3-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 4-[7-methoxy-3-methyl-8-(thiophen-3-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile (CID 56591631) is 4-[7-methoxy-3-methyl-8-(thiophen-3-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 4-[7-methoxy-3-methyl-8-(thiophen-3-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 4-[7-methoxy-3-methyl-8-(thiophen-3-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile is COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1ccsc1.
What is the InChIKey of 4-[7-methoxy-3-methyl-8-(thiophen-3-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The InChIKey is RCAFRQZBTMIUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S/c1-28-20-12-26-19-10-21(29-2)22(30-13-16-7-8-31-14-16)9-18(19)23(20)24(27-28)17-5-3-15(11-25)4-6-17/h3-10,12,14H,13H2,1-2H3.
What are the key properties of 4-[7-methoxy-3-methyl-8-(thiophen-3-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
4-[7-methoxy-3-methyl-8-(thiophen-3-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile has a molecular weight of 426.50 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methoxy-3-methyl-8-(thiophen-3-ylmethoxy)pyrazolo[3,4-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 56591631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).