7-[(4-iodobenzoyl)amino]-4-methyl-9-oxopyrazolo[5,1-b]quinazoline-2-carboxylic acid

C19H13IN4O4 — CID 19006273

IUPAC7-[(4-iodobenzoyl)amino]-4-methyl-9-oxopyrazolo[5,1-b]quinazoline-2-carboxylic acid
SMILESCn1c2ccc(NC(=O)c3ccc(I)cc3)cc2c(=O)n2nc(C(=O)O)cc12
InChIInChI=1S/C19H13IN4O4/c1-23-15-7-6-12(21-17(25)10-2-4-11(20)5-3-10)8-13(15)18(26)24-16(23)9-14(22-24)19(27)28/h2-9H,1H3,(H,21,25)(H,27,28)
InChIKeyLEMILHNDSXVEPW-UHFFFAOYSA-N
MW488.24 g/mol
LogP2.74
Rot. Bonds3

About 7-[(4-iodobenzoyl)amino]-4-methyl-9-oxopyrazolo[5,1-b]quinazoline-2-carboxylic acid

7-[(4-iodobenzoyl)amino]-4-methyl-9-oxopyrazolo[5,1-b]quinazoline-2-carboxylic acid (PubChem CID 19006273) has the molecular formula C19H13IN4O4 and a molecular weight of 488.24 g/mol. Its IUPAC name is 7-[(4-iodobenzoyl)amino]-4-methyl-9-oxopyrazolo[5,1-b]quinazoline-2-carboxylic acid.

Molecular Properties

Compound Name7-[(4-iodobenzoyl)amino]-4-methyl-9-oxopyrazolo[5,1-b]quinazoline-2-carboxylic acid
PubChem CID19006273
Molecular FormulaC19H13IN4O4
Molecular Weight488.24 g/mol
Exact Mass488.00
IUPAC Name7-[(4-iodobenzoyl)amino]-4-methyl-9-oxopyrazolo[5,1-b]quinazoline-2-carboxylic acid
SMILESCn1c2ccc(NC(=O)c3ccc(I)cc3)cc2c(=O)n2nc(C(=O)O)cc12
InChIInChI=1S/C19H13IN4O4/c1-23-15-7-6-12(21-17(25)10-2-4-11(20)5-3-10)8-13(15)18(26)24-16(23)9-14(22-24)19(27)28/h2-9H,1H3,(H,21,25)(H,27,28)
InChIKeyLEMILHNDSXVEPW-UHFFFAOYSA-N
XLogP2.74
TPSA105.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.24
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

7-[(4-fluorobenzoyl)amino]-4-methyl-9-oxopyrazolo[5,1-b]quinazoline-2-carboxylic acid
CID 19006262
methyl 4-methyl-9-oxopyrazolo[5,1-b]quinazoline-2-carboxylate
CID 12552502
4-iodo-N-[4-[(4-iodobenzoyl)amino]phenyl]benzamide
CID 4105689
8-[(4-nitrobenzoyl)amino]-10-oxopyridazino[6,1-b]quinazoline-2-carboxylic acid
CID 15222894
3-iodo-1-methyl-N-phenylindazole-5-carboxamide
CID 164590946
2-hydroxy-4-[(4-iodobenzoyl)amino]benzoic acid
CID 28667790
N-(3-hydroxy-4-methylphenyl)-4-iodobenzamide
CID 64792908
1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide
CID 102258249
4-(pyridine-4-carbonylamino)pyridine-2-carboxylic acid
CID 63651530
4-fluoro-3-methyl-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide
CID 174524895
N-(1-methyl-3-propan-2-yloxyindazol-5-yl)benzamide
CID 100830643
N-(3-amino-4-ethylphenyl)-4-iodobenzamide
CID 43550217

Frequently Asked Questions

What is the IUPAC name of 7-[(4-iodobenzoyl)amino]-4-methyl-9-oxopyrazolo[5,1-b]quinazoline-2-carboxylic acid?
The IUPAC name of 7-[(4-iodobenzoyl)amino]-4-methyl-9-oxopyrazolo[5,1-b]quinazoline-2-carboxylic acid (CID 19006273) is 7-[(4-iodobenzoyl)amino]-4-methyl-9-oxopyrazolo[5,1-b]quinazoline-2-carboxylic acid.
What is the SMILES notation for 7-[(4-iodobenzoyl)amino]-4-methyl-9-oxopyrazolo[5,1-b]quinazoline-2-carboxylic acid?
The canonical SMILES for 7-[(4-iodobenzoyl)amino]-4-methyl-9-oxopyrazolo[5,1-b]quinazoline-2-carboxylic acid is Cn1c2ccc(NC(=O)c3ccc(I)cc3)cc2c(=O)n2nc(C(=O)O)cc12.
What is the InChIKey of 7-[(4-iodobenzoyl)amino]-4-methyl-9-oxopyrazolo[5,1-b]quinazoline-2-carboxylic acid?
The InChIKey is LEMILHNDSXVEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13IN4O4/c1-23-15-7-6-12(21-17(25)10-2-4-11(20)5-3-10)8-13(15)18(26)24-16(23)9-14(22-24)19(27)28/h2-9H,1H3,(H,21,25)(H,27,28).
What are the key properties of 7-[(4-iodobenzoyl)amino]-4-methyl-9-oxopyrazolo[5,1-b]quinazoline-2-carboxylic acid?
7-[(4-iodobenzoyl)amino]-4-methyl-9-oxopyrazolo[5,1-b]quinazoline-2-carboxylic acid has a molecular weight of 488.24 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-iodobenzoyl)amino]-4-methyl-9-oxopyrazolo[5,1-b]quinazoline-2-carboxylic acid is sourced from PubChem (CID 19006273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).