6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4,6-dichloropyrrolo[1,2-b]pyridazine-3-carboxamide

C16H10Cl3N5O4 — CID 160589846

IUPAC6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4,6-dichloropyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESNC(=O)c1cnn2cc(Cl)cc2c1Cl.O=C(O)c1c[nH]n2cc(Cl)cc2c1=O
InChIInChI=1S/C8H5Cl2N3O.C8H5ClN2O3/c9-4-1-6-7(10)5(8(11)14)2-12-13(6)3-4;9-4-1-6-7(12)5(8(13)14)2-10-11(6)3-4/h1-3H,(H2,11,14);1-3,10H,(H,13,14)
InChIKeyLFZKGUJQSIDQOL-UHFFFAOYSA-N
MW442.65 g/mol
LogP2.72
Rot. Bonds2

About 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4,6-dichloropyrrolo[1,2-b]pyridazine-3-carboxamide

6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4,6-dichloropyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 160589846) has the molecular formula C16H10Cl3N5O4 and a molecular weight of 442.65 g/mol. Its IUPAC name is 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4,6-dichloropyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4,6-dichloropyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID160589846
Molecular FormulaC16H10Cl3N5O4
Molecular Weight442.65 g/mol
Exact Mass440.98
IUPAC Name6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4,6-dichloropyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESNC(=O)c1cnn2cc(Cl)cc2c1Cl.O=C(O)c1c[nH]n2cc(Cl)cc2c1=O
InChIInChI=1S/C8H5Cl2N3O.C8H5ClN2O3/c9-4-1-6-7(10)5(8(11)14)2-12-13(6)3-4;9-4-1-6-7(12)5(8(13)14)2-10-11(6)3-4/h1-3H,(H2,11,14);1-3,10H,(H,13,14)
InChIKeyLFZKGUJQSIDQOL-UHFFFAOYSA-N
XLogP2.72
TPSA134.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4,6-dichloropyrrolo[1,2-b]pyridazine-3-carboxamide with MolForge

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Related Compounds

ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 157262995
6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 158839354
4-chloro-6-fluoropyrrolo[1,2-b]pyridazine-3-carboxamide;6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid
CID 159048030
4-chloropyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 161175274
4-chloro-6-[2-(4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carbonyl)oxyethyl]pyrrolo[1,2-b]pyridazine-3-carboxylic acid
CID 169673712

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4,6-dichloropyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4,6-dichloropyrrolo[1,2-b]pyridazine-3-carboxamide (CID 160589846) is 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4,6-dichloropyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4,6-dichloropyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4,6-dichloropyrrolo[1,2-b]pyridazine-3-carboxamide is NC(=O)c1cnn2cc(Cl)cc2c1Cl.O=C(O)c1c[nH]n2cc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4,6-dichloropyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is LFZKGUJQSIDQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2N3O.C8H5ClN2O3/c9-4-1-6-7(10)5(8(11)14)2-12-13(6)3-4;9-4-1-6-7(12)5(8(13)14)2-10-11(6)3-4/h1-3H,(H2,11,14);1-3,10H,(H,13,14).
What are the key properties of 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4,6-dichloropyrrolo[1,2-b]pyridazine-3-carboxamide?
6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4,6-dichloropyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 442.65 g/mol, XLogP of 2.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4,6-dichloropyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 160589846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).