4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid

C14H16N4O4S — CID 177323340

IUPAC4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid
SMILESCc1c(S(=O)(=O)N2CCc3cnncc3C2)cc(C(=O)O)n1C
InChIInChI=1S/C14H16N4O4S/c1-9-13(5-12(14(19)20)17(9)2)23(21,22)18-4-3-10-6-15-16-7-11(10)8-18/h5-7H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyKAUSZKJFRQJLBQ-UHFFFAOYSA-N
MW336.37 g/mol
LogP0.57
Rot. Bonds3

About 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid

4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid (PubChem CID 177323340) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid
PubChem CID177323340
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid
SMILESCc1c(S(=O)(=O)N2CCc3cnncc3C2)cc(C(=O)O)n1C
InChIInChI=1S/C14H16N4O4S/c1-9-13(5-12(14(19)20)17(9)2)23(21,22)18-4-3-10-6-15-16-7-11(10)8-18/h5-7H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyKAUSZKJFRQJLBQ-UHFFFAOYSA-N
XLogP0.57
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid (CID 177323340) is 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid is Cc1c(S(=O)(=O)N2CCc3cnncc3C2)cc(C(=O)O)n1C.
What is the InChIKey of 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid?
The InChIKey is KAUSZKJFRQJLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-9-13(5-12(14(19)20)17(9)2)23(21,22)18-4-3-10-6-15-16-7-11(10)8-18/h5-7H,3-4,8H2,1-2H3,(H,19,20).
What are the key properties of 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid?
4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid has a molecular weight of 336.37 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 177323340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).