2-[1-(6-methyl-4-oxo-2-pyrazolo[4,5-b]pyridin-1-ylchromen-8-yl)ethylamino]benzoic acid

C25H20N4O4 — CID 166147013

IUPAC2-[1-(6-methyl-4-oxo-2-pyrazolo[4,5-b]pyridin-1-ylchromen-8-yl)ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-n3ncc4ncccc43)cc(=O)c2c1
InChIInChI=1S/C25H20N4O4/c1-14-10-17(15(2)28-19-7-4-3-6-16(19)25(31)32)24-18(11-14)22(30)12-23(33-24)29-21-8-5-9-26-20(21)13-27-29/h3-13,15,28H,1-2H3,(H,31,32)
InChIKeyJDZJXAHIKLTHKL-UHFFFAOYSA-N
MW440.46 g/mol
LogP4.71
Rot. Bonds5

About 2-[1-(6-methyl-4-oxo-2-pyrazolo[4,5-b]pyridin-1-ylchromen-8-yl)ethylamino]benzoic acid

2-[1-(6-methyl-4-oxo-2-pyrazolo[4,5-b]pyridin-1-ylchromen-8-yl)ethylamino]benzoic acid (PubChem CID 166147013) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-[1-(6-methyl-4-oxo-2-pyrazolo[4,5-b]pyridin-1-ylchromen-8-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-(6-methyl-4-oxo-2-pyrazolo[4,5-b]pyridin-1-ylchromen-8-yl)ethylamino]benzoic acid
PubChem CID166147013
Molecular FormulaC25H20N4O4
Molecular Weight440.46 g/mol
Exact Mass440.15
IUPAC Name2-[1-(6-methyl-4-oxo-2-pyrazolo[4,5-b]pyridin-1-ylchromen-8-yl)ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-n3ncc4ncccc43)cc(=O)c2c1
InChIInChI=1S/C25H20N4O4/c1-14-10-17(15(2)28-19-7-4-3-6-16(19)25(31)32)24-18(11-14)22(30)12-23(33-24)29-21-8-5-9-26-20(21)13-27-29/h3-13,15,28H,1-2H3,(H,31,32)
InChIKeyJDZJXAHIKLTHKL-UHFFFAOYSA-N
XLogP4.71
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-(6-methyl-4-oxo-2-pyrazolo[4,5-b]pyridin-1-ylchromen-8-yl)ethylamino]benzoic acid with MolForge

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Related Compounds

2-[1-[6-methyl-4-oxo-2-(triazol-2-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111528
2-[1-(6-methyl-4-oxo-2-pyrimidin-2-ylchromen-8-yl)ethylamino]benzoic acid
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2-[1-[6-methyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166035236
2-[1-(6-methyl-4-oxo-2-pyrrolo[1,2-a]pyrazin-1-ylchromen-8-yl)ethylamino]benzoic acid
CID 166146762
2-[1-[2-(3-fluoro-3-pyridin-3-ylazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876610
2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
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2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
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2-[1-[6-methyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111769
2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111558
2-[1-[6-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876398
2-[1-(2-furo[2,3-c]pyridin-2-yl-6-methyl-4-oxochromen-8-yl)ethylamino]benzoic acid
CID 166146519
2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-methyl-4-oxo-2-pyrazolo[4,5-b]pyridin-1-ylchromen-8-yl)ethylamino]benzoic acid?
The IUPAC name of 2-[1-(6-methyl-4-oxo-2-pyrazolo[4,5-b]pyridin-1-ylchromen-8-yl)ethylamino]benzoic acid (CID 166147013) is 2-[1-(6-methyl-4-oxo-2-pyrazolo[4,5-b]pyridin-1-ylchromen-8-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-(6-methyl-4-oxo-2-pyrazolo[4,5-b]pyridin-1-ylchromen-8-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-[1-(6-methyl-4-oxo-2-pyrazolo[4,5-b]pyridin-1-ylchromen-8-yl)ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-n3ncc4ncccc43)cc(=O)c2c1.
What is the InChIKey of 2-[1-(6-methyl-4-oxo-2-pyrazolo[4,5-b]pyridin-1-ylchromen-8-yl)ethylamino]benzoic acid?
The InChIKey is JDZJXAHIKLTHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4/c1-14-10-17(15(2)28-19-7-4-3-6-16(19)25(31)32)24-18(11-14)22(30)12-23(33-24)29-21-8-5-9-26-20(21)13-27-29/h3-13,15,28H,1-2H3,(H,31,32).
What are the key properties of 2-[1-(6-methyl-4-oxo-2-pyrazolo[4,5-b]pyridin-1-ylchromen-8-yl)ethylamino]benzoic acid?
2-[1-(6-methyl-4-oxo-2-pyrazolo[4,5-b]pyridin-1-ylchromen-8-yl)ethylamino]benzoic acid has a molecular weight of 440.46 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-methyl-4-oxo-2-pyrazolo[4,5-b]pyridin-1-ylchromen-8-yl)ethylamino]benzoic acid is sourced from PubChem (CID 166147013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).