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

C11H12F3N3O4 — CID 79791893

IUPAC2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1n[nH]c(=O)c(C(=O)NC(C)(C(=O)O)C(F)(F)F)c1C
InChIInChI=1S/C11H12F3N3O4/c1-4-5(2)16-17-8(19)6(4)7(18)15-10(3,9(20)21)11(12,13)14/h1-3H3,(H,15,18)(H,17,19)(H,20,21)
InChIKeyPMBGKPXVRQHQLU-UHFFFAOYSA-N
MW307.23 g/mol
LogP0.52
Rot. Bonds3

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

2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79791893) has the molecular formula C11H12F3N3O4 and a molecular weight of 307.23 g/mol. Its IUPAC name is 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79791893
Molecular FormulaC11H12F3N3O4
Molecular Weight307.23 g/mol
Exact Mass307.08
IUPAC Name2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1n[nH]c(=O)c(C(=O)NC(C)(C(=O)O)C(F)(F)F)c1C
InChIInChI=1S/C11H12F3N3O4/c1-4-5(2)16-17-8(19)6(4)7(18)15-10(3,9(20)21)11(12,13)14/h1-3H3,(H,15,18)(H,17,19)(H,20,21)
InChIKeyPMBGKPXVRQHQLU-UHFFFAOYSA-N
XLogP0.52
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 50.52
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]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79791893) is 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is Cc1n[nH]c(=O)c(C(=O)NC(C)(C(=O)O)C(F)(F)F)c1C.
What is the InChIKey of 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is PMBGKPXVRQHQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O4/c1-4-5(2)16-17-8(19)6(4)7(18)15-10(3,9(20)21)11(12,13)14/h1-3H3,(H,15,18)(H,17,19)(H,20,21).
What are the key properties of 2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 307.23 g/mol, XLogP of 0.52, 3 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]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79791893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).