2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoic acid

C20H14N4O4 — CID 56592257

IUPAC2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoic acid
SMILESCOc1cc2ncc3[nH]nc(-c4ccc(C#N)c(C(=O)O)c4)c3c2cc1OC
InChIInChI=1S/C20H14N4O4/c1-27-16-6-13-14(7-17(16)28-2)22-9-15-18(13)19(24-23-15)10-3-4-11(8-21)12(5-10)20(25)26/h3-7,9H,1-2H3,(H,23,24)(H,25,26)
InChIKeyFTFOTCUWSJWWAZ-UHFFFAOYSA-N
MW374.36 g/mol
LogP3.37
Rot. Bonds4

About 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoic acid

2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoic acid (PubChem CID 56592257) has the molecular formula C20H14N4O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoic acid
PubChem CID56592257
Molecular FormulaC20H14N4O4
Molecular Weight374.36 g/mol
Exact Mass374.10
IUPAC Name2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoic acid
SMILESCOc1cc2ncc3[nH]nc(-c4ccc(C#N)c(C(=O)O)c4)c3c2cc1OC
InChIInChI=1S/C20H14N4O4/c1-27-16-6-13-14(7-17(16)28-2)22-9-15-18(13)19(24-23-15)10-3-4-11(8-21)12(5-10)20(25)26/h3-7,9H,1-2H3,(H,23,24)(H,25,26)
InChIKeyFTFOTCUWSJWWAZ-UHFFFAOYSA-N
XLogP3.37
TPSA121.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(7,8-Dimethoxy-3-propylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile
CID 56592005
4-(7,8-Dimethoxy-3-prop-2-enylpyrazolo[3,4-c]quinolin-1-yl)benzonitrile
CID 56592088
1-(4-Cyanophenyl)-7,8-dimethoxypyrazolo[3,4-c]quinoline-3-carbonitrile
CID 56592090
2-[1-(4-Cyanophenyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-3-yl]acetic acid
CID 56592171
2-[1-(4-Cyanophenyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-3-yl]acetamide
CID 56592172
Methyl[1-(4-cyanophenyl)-7-methoxy-3-methyl-3H-pyrazolo[3,4-c]quinolin-8-yloxy]-(4-fluorophenyl)acetate
CID 56592699
4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile
CID 54763438
4-(7,8-dimethoxy-3-ethyl-3H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile
CID 56592002
4-[3-(Cyanomethyl)-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl]benzonitrile
CID 56592091
4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-pyrrolidin-1-ylbenzonitrile
CID 56592174
4-(7,8-dimethoxy-3-methyl-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-methoxymethylbenzonitrile
CID 56592175
methyl 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoate
CID 56592176

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoic acid?
The IUPAC name of 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoic acid (CID 56592257) is 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoic acid.
What is the SMILES notation for 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoic acid?
The canonical SMILES for 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoic acid is COc1cc2ncc3[nH]nc(-c4ccc(C#N)c(C(=O)O)c4)c3c2cc1OC.
What is the InChIKey of 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoic acid?
The InChIKey is FTFOTCUWSJWWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4/c1-27-16-6-13-14(7-17(16)28-2)22-9-15-18(13)19(24-23-15)10-3-4-11(8-21)12(5-10)20(25)26/h3-7,9H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoic acid?
2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoic acid has a molecular weight of 374.36 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzoic acid is sourced from PubChem (CID 56592257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).