5-[[3-carbamoyl-7-(3,5-dimethyl-1H-pyrazol-4-yl)quinolin-4-yl]amino]benzene-1,3-dicarboxylic acid

C23H19N5O5 — CID 57336252

IUPAC5-[[3-carbamoyl-7-(3,5-dimethyl-1H-pyrazol-4-yl)quinolin-4-yl]amino]benzene-1,3-dicarboxylic acid
SMILESCc1n[nH]c(C)c1-c1ccc2c(Nc3cc(C(=O)O)cc(C(=O)O)c3)c(C(N)=O)cnc2c1
InChIInChI=1S/C23H19N5O5/c1-10-19(11(2)28-27-10)12-3-4-16-18(8-12)25-9-17(21(24)29)20(16)26-15-6-13(22(30)31)5-14(7-15)23(32)33/h3-9H,1-2H3,(H2,24,29)(H,25,26)(H,27,28)(H,30,31)(H,32,33)
InChIKeyQHZMDMNGTUBAMB-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.48
Rot. Bonds6

About 5-[[3-carbamoyl-7-(3,5-dimethyl-1H-pyrazol-4-yl)quinolin-4-yl]amino]benzene-1,3-dicarboxylic acid

5-[[3-carbamoyl-7-(3,5-dimethyl-1H-pyrazol-4-yl)quinolin-4-yl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 57336252) has the molecular formula C23H19N5O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is 5-[[3-carbamoyl-7-(3,5-dimethyl-1H-pyrazol-4-yl)quinolin-4-yl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[3-carbamoyl-7-(3,5-dimethyl-1H-pyrazol-4-yl)quinolin-4-yl]amino]benzene-1,3-dicarboxylic acid
PubChem CID57336252
Molecular FormulaC23H19N5O5
Molecular Weight445.44 g/mol
Exact Mass445.14
IUPAC Name5-[[3-carbamoyl-7-(3,5-dimethyl-1H-pyrazol-4-yl)quinolin-4-yl]amino]benzene-1,3-dicarboxylic acid
SMILESCc1n[nH]c(C)c1-c1ccc2c(Nc3cc(C(=O)O)cc(C(=O)O)c3)c(C(N)=O)cnc2c1
InChIInChI=1S/C23H19N5O5/c1-10-19(11(2)28-27-10)12-3-4-16-18(8-12)25-9-17(21(24)29)20(16)26-15-6-13(22(30)31)5-14(7-15)23(32)33/h3-9H,1-2H3,(H2,24,29)(H,25,26)(H,27,28)(H,30,31)(H,32,33)
InChIKeyQHZMDMNGTUBAMB-UHFFFAOYSA-N
XLogP3.48
TPSA171.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-carbamoyl-7-(3,5-dimethyl-1H-pyrazol-4-yl)quinolin-4-yl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[3-carbamoyl-7-(3,5-dimethyl-1H-pyrazol-4-yl)quinolin-4-yl]amino]benzene-1,3-dicarboxylic acid (CID 57336252) is 5-[[3-carbamoyl-7-(3,5-dimethyl-1H-pyrazol-4-yl)quinolin-4-yl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[3-carbamoyl-7-(3,5-dimethyl-1H-pyrazol-4-yl)quinolin-4-yl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[3-carbamoyl-7-(3,5-dimethyl-1H-pyrazol-4-yl)quinolin-4-yl]amino]benzene-1,3-dicarboxylic acid is Cc1n[nH]c(C)c1-c1ccc2c(Nc3cc(C(=O)O)cc(C(=O)O)c3)c(C(N)=O)cnc2c1.
What is the InChIKey of 5-[[3-carbamoyl-7-(3,5-dimethyl-1H-pyrazol-4-yl)quinolin-4-yl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is QHZMDMNGTUBAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O5/c1-10-19(11(2)28-27-10)12-3-4-16-18(8-12)25-9-17(21(24)29)20(16)26-15-6-13(22(30)31)5-14(7-15)23(32)33/h3-9H,1-2H3,(H2,24,29)(H,25,26)(H,27,28)(H,30,31)(H,32,33).
What are the key properties of 5-[[3-carbamoyl-7-(3,5-dimethyl-1H-pyrazol-4-yl)quinolin-4-yl]amino]benzene-1,3-dicarboxylic acid?
5-[[3-carbamoyl-7-(3,5-dimethyl-1H-pyrazol-4-yl)quinolin-4-yl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 445.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-carbamoyl-7-(3,5-dimethyl-1H-pyrazol-4-yl)quinolin-4-yl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 57336252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).