2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3-methylbutanoic acid

C12H17N3O4 — CID 43354093

IUPAC2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3-methylbutanoic acid
SMILESCc1n[nH]c(=O)c(C(=O)NC(C(=O)O)C(C)C)c1C
InChIInChI=1S/C12H17N3O4/c1-5(2)9(12(18)19)13-10(16)8-6(3)7(4)14-15-11(8)17/h5,9H,1-4H3,(H,13,16)(H,15,17)(H,18,19)
InChIKeyVJJXGUSZPFPMIL-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.23
Rot. Bonds4

About 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3-methylbutanoic acid

2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 43354093) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3-methylbutanoic acid
PubChem CID43354093
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3-methylbutanoic acid
SMILESCc1n[nH]c(=O)c(C(=O)NC(C(=O)O)C(C)C)c1C
InChIInChI=1S/C12H17N3O4/c1-5(2)9(12(18)19)13-10(16)8-6(3)7(4)14-15-11(8)17/h5,9H,1-4H3,(H,13,16)(H,15,17)(H,18,19)
InChIKeyVJJXGUSZPFPMIL-UHFFFAOYSA-N
XLogP0.23
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3-methylbutanoic acid (CID 43354093) is 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3-methylbutanoic acid is Cc1n[nH]c(=O)c(C(=O)NC(C(=O)O)C(C)C)c1C.
What is the InChIKey of 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is VJJXGUSZPFPMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-5(2)9(12(18)19)13-10(16)8-6(3)7(4)14-15-11(8)17/h5,9H,1-4H3,(H,13,16)(H,15,17)(H,18,19).
What are the key properties of 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3-methylbutanoic acid?
2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 267.28 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 43354093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).