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

C19H17N5O4 — CID 22179531

IUPAC3-cyano-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCONC(=O)c1ccc(C)c(Nc2c(C#N)cnn3cc(C(=O)O)c(C)c23)c1
InChIInChI=1S/C19H17N5O4/c1-10-4-5-12(18(25)23-28-3)6-15(10)22-16-13(7-20)8-21-24-9-14(19(26)27)11(2)17(16)24/h4-6,8-9,22H,1-3H3,(H,23,25)(H,26,27)
InChIKeyXFAHPWHVCJAVHM-UHFFFAOYSA-N
MW379.38 g/mol
LogP2.56
Rot. Bonds5

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

3-cyano-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid (PubChem CID 22179531) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is 3-cyano-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyano-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
PubChem CID22179531
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Name3-cyano-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCONC(=O)c1ccc(C)c(Nc2c(C#N)cnn3cc(C(=O)O)c(C)c23)c1
InChIInChI=1S/C19H17N5O4/c1-10-4-5-12(18(25)23-28-3)6-15(10)22-16-13(7-20)8-21-24-9-14(19(26)27)11(2)17(16)24/h4-6,8-9,22H,1-3H3,(H,23,25)(H,26,27)
InChIKeyXFAHPWHVCJAVHM-UHFFFAOYSA-N
XLogP2.56
TPSA128.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The IUPAC name of 3-cyano-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid (CID 22179531) is 3-cyano-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid.
What is the SMILES notation for 3-cyano-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The canonical SMILES for 3-cyano-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid is CONC(=O)c1ccc(C)c(Nc2c(C#N)cnn3cc(C(=O)O)c(C)c23)c1.
What is the InChIKey of 3-cyano-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The InChIKey is XFAHPWHVCJAVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-10-4-5-12(18(25)23-28-3)6-15(10)22-16-13(7-20)8-21-24-9-14(19(26)27)11(2)17(16)24/h4-6,8-9,22H,1-3H3,(H,23,25)(H,26,27).
What are the key properties of 3-cyano-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
3-cyano-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid has a molecular weight of 379.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid is sourced from PubChem (CID 22179531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).