4-(2-chloro-4-iodoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid

C16H10ClIN4O2 — CID 22179502

IUPAC4-(2-chloro-4-iodoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(I)cc3Cl)c12
InChIInChI=1S/C16H10ClIN4O2/c1-8-11(16(23)24)7-22-15(8)14(9(5-19)6-20-22)21-13-3-2-10(18)4-12(13)17/h2-4,6-7,21H,1H3,(H,23,24)
InChIKeyQKNITGNUPDAJRX-UHFFFAOYSA-N
MW452.64 g/mol
LogP4.21
Rot. Bonds3

About 4-(2-chloro-4-iodoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid

4-(2-chloro-4-iodoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid (PubChem CID 22179502) has the molecular formula C16H10ClIN4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is 4-(2-chloro-4-iodoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-4-iodoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
PubChem CID22179502
Molecular FormulaC16H10ClIN4O2
Molecular Weight452.64 g/mol
Exact Mass451.95
IUPAC Name4-(2-chloro-4-iodoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(I)cc3Cl)c12
InChIInChI=1S/C16H10ClIN4O2/c1-8-11(16(23)24)7-22-15(8)14(9(5-19)6-20-22)21-13-3-2-10(18)4-12(13)17/h2-4,6-7,21H,1H3,(H,23,24)
InChIKeyQKNITGNUPDAJRX-UHFFFAOYSA-N
XLogP4.21
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179651
3-cyano-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179531
3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179695
ethyl 3-cyano-5-methyl-4-(2-methyl-4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 21025109
4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179677
3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22179471
[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid
CID 22179455
ethyl 3-cyano-4-[4-[cyano(phenyl)methyl]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 21025107
3-amino-2-(2-chloro-4-iodoanilino)benzoic acid
CID 107607626
3-cyano-5-methyl-4-[4-[2-[2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]oxyphenoxy]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179486
3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(2-pyrrolidin-1-ylethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22473168
5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179432

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-iodoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The IUPAC name of 4-(2-chloro-4-iodoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid (CID 22179502) is 4-(2-chloro-4-iodoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-4-iodoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The canonical SMILES for 4-(2-chloro-4-iodoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid is Cc1c(C(=O)O)cn2ncc(C#N)c(Nc3ccc(I)cc3Cl)c12.
What is the InChIKey of 4-(2-chloro-4-iodoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The InChIKey is QKNITGNUPDAJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClIN4O2/c1-8-11(16(23)24)7-22-15(8)14(9(5-19)6-20-22)21-13-3-2-10(18)4-12(13)17/h2-4,6-7,21H,1H3,(H,23,24).
What are the key properties of 4-(2-chloro-4-iodoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
4-(2-chloro-4-iodoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid has a molecular weight of 452.64 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-iodoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid is sourced from PubChem (CID 22179502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).