3-[[7-cyano-2-(3-oxo-4H-1,4-benzoxazin-6-yl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoic acid

C21H14N6O4 — CID 126736353

IUPAC3-[[7-cyano-2-(3-oxo-4H-1,4-benzoxazin-6-yl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoic acid
SMILESN#Cc1c[nH]n2c(Nc3cccc(C(=O)O)c3)c(-c3ccc4c(c3)NC(=O)CO4)nc12
InChIInChI=1S/C21H14N6O4/c22-8-13-9-23-27-19(13)26-18(11-4-5-16-15(7-11)25-17(28)10-31-16)20(27)24-14-3-1-2-12(6-14)21(29)30/h1-7,9,23-24H,10H2,(H,25,28)(H,29,30)
InChIKeyRHYFBSRKBLUZDZ-UHFFFAOYSA-N
MW414.38 g/mol
LogP2.97
Rot. Bonds4

About 3-[[7-cyano-2-(3-oxo-4H-1,4-benzoxazin-6-yl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoic acid

3-[[7-cyano-2-(3-oxo-4H-1,4-benzoxazin-6-yl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoic acid (PubChem CID 126736353) has the molecular formula C21H14N6O4 and a molecular weight of 414.38 g/mol. Its IUPAC name is 3-[[7-cyano-2-(3-oxo-4H-1,4-benzoxazin-6-yl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[7-cyano-2-(3-oxo-4H-1,4-benzoxazin-6-yl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoic acid
PubChem CID126736353
Molecular FormulaC21H14N6O4
Molecular Weight414.38 g/mol
Exact Mass414.11
IUPAC Name3-[[7-cyano-2-(3-oxo-4H-1,4-benzoxazin-6-yl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoic acid
SMILESN#Cc1c[nH]n2c(Nc3cccc(C(=O)O)c3)c(-c3ccc4c(c3)NC(=O)CO4)nc12
InChIInChI=1S/C21H14N6O4/c22-8-13-9-23-27-19(13)26-18(11-4-5-16-15(7-11)25-17(28)10-31-16)20(27)24-14-3-1-2-12(6-14)21(29)30/h1-7,9,23-24H,10H2,(H,25,28)(H,29,30)
InChIKeyRHYFBSRKBLUZDZ-UHFFFAOYSA-N
XLogP2.97
TPSA144.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[7-cyano-2-(3-oxo-4H-1,4-benzoxazin-6-yl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(7-cyano-2-phenyl-5H-imidazo[1,2-b]pyrazol-3-yl)amino]benzoate
CID 67285242
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid
CID 18230441
6-(2,5-diphenyl-1H-imidazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 56641613
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile
CID 116920862
N-(3-acetylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770345
6-[5-(3-chlorophenyl)-2H-triazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 10215193
6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339539
3-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]benzamide;3-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]benzenesulfonamide;4-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]benzenesulfonamide;3-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]benzonitrile;4-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]amino]benzenesulfonamide
CID 158272294
6-[6-(4-chlorophenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 86093145
3-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
CID 59462172
6-(5-pyridin-2-yl-2H-triazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 10085761

Frequently Asked Questions

What is the IUPAC name of 3-[[7-cyano-2-(3-oxo-4H-1,4-benzoxazin-6-yl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoic acid?
The IUPAC name of 3-[[7-cyano-2-(3-oxo-4H-1,4-benzoxazin-6-yl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoic acid (CID 126736353) is 3-[[7-cyano-2-(3-oxo-4H-1,4-benzoxazin-6-yl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[7-cyano-2-(3-oxo-4H-1,4-benzoxazin-6-yl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoic acid?
The canonical SMILES for 3-[[7-cyano-2-(3-oxo-4H-1,4-benzoxazin-6-yl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoic acid is N#Cc1c[nH]n2c(Nc3cccc(C(=O)O)c3)c(-c3ccc4c(c3)NC(=O)CO4)nc12.
What is the InChIKey of 3-[[7-cyano-2-(3-oxo-4H-1,4-benzoxazin-6-yl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoic acid?
The InChIKey is RHYFBSRKBLUZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6O4/c22-8-13-9-23-27-19(13)26-18(11-4-5-16-15(7-11)25-17(28)10-31-16)20(27)24-14-3-1-2-12(6-14)21(29)30/h1-7,9,23-24H,10H2,(H,25,28)(H,29,30).
What are the key properties of 3-[[7-cyano-2-(3-oxo-4H-1,4-benzoxazin-6-yl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoic acid?
3-[[7-cyano-2-(3-oxo-4H-1,4-benzoxazin-6-yl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoic acid has a molecular weight of 414.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-cyano-2-(3-oxo-4H-1,4-benzoxazin-6-yl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoic acid is sourced from PubChem (CID 126736353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).