4-[8-[(4-bromothiophen-2-yl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile

C24H17BrN4O2S — CID 56591632

IUPAC4-[8-[(4-bromothiophen-2-yl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cc(Br)cs1
InChIInChI=1S/C24H17BrN4O2S/c1-29-20-11-27-19-9-21(30-2)22(31-12-17-7-16(25)13-32-17)8-18(19)23(20)24(28-29)15-5-3-14(10-26)4-6-15/h3-9,11,13H,12H2,1-2H3
InChIKeyIAADKQCLTGGUIA-UHFFFAOYSA-N
MW505.40 g/mol
LogP6.07
Rot. Bonds5

About 4-[8-[(4-bromothiophen-2-yl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile

4-[8-[(4-bromothiophen-2-yl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile (PubChem CID 56591632) has the molecular formula C24H17BrN4O2S and a molecular weight of 505.40 g/mol. Its IUPAC name is 4-[8-[(4-bromothiophen-2-yl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-[(4-bromothiophen-2-yl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile
PubChem CID56591632
Molecular FormulaC24H17BrN4O2S
Molecular Weight505.40 g/mol
Exact Mass504.03
IUPAC Name4-[8-[(4-bromothiophen-2-yl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cc(Br)cs1
InChIInChI=1S/C24H17BrN4O2S/c1-29-20-11-27-19-9-21(30-2)22(31-12-17-7-16(25)13-32-17)8-18(19)23(20)24(28-29)15-5-3-14(10-26)4-6-15/h3-9,11,13H,12H2,1-2H3
InChIKeyIAADKQCLTGGUIA-UHFFFAOYSA-N
XLogP6.07
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.40
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(4-bromothiophen-2-yl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 4-[8-[(4-bromothiophen-2-yl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile (CID 56591632) is 4-[8-[(4-bromothiophen-2-yl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 4-[8-[(4-bromothiophen-2-yl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 4-[8-[(4-bromothiophen-2-yl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile is COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1cc(Br)cs1.
What is the InChIKey of 4-[8-[(4-bromothiophen-2-yl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The InChIKey is IAADKQCLTGGUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN4O2S/c1-29-20-11-27-19-9-21(30-2)22(31-12-17-7-16(25)13-32-17)8-18(19)23(20)24(28-29)15-5-3-14(10-26)4-6-15/h3-9,11,13H,12H2,1-2H3.
What are the key properties of 4-[8-[(4-bromothiophen-2-yl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
4-[8-[(4-bromothiophen-2-yl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile has a molecular weight of 505.40 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(4-bromothiophen-2-yl)methoxy]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 56591632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).