6-[3-[[2-(trifluoromethyl)benzoyl]amino]butanimidoyl]pyridazine-3-carboxylic acid

C17H15F3N4O3 — CID 174528338

IUPAC6-[3-[[2-(trifluoromethyl)benzoyl]amino]butanimidoyl]pyridazine-3-carboxylic acid
SMILES[H]/N=C(/CC(C)NC(=O)c1ccccc1C(F)(F)F)c1ccc(C(=O)O)nn1
InChIInChI=1S/C17H15F3N4O3/c1-9(8-12(21)13-6-7-14(16(26)27)24-23-13)22-15(25)10-4-2-3-5-11(10)17(18,19)20/h2-7,9,21H,8H2,1H3,(H,22,25)(H,26,27)/b21-12-
InChIKeyKQPRVQMHVMCLGC-MTJSOVHGSA-N
MW380.33 g/mol
LogP2.77
Rot. Bonds6

About 6-[3-[[2-(trifluoromethyl)benzoyl]amino]butanimidoyl]pyridazine-3-carboxylic acid

6-[3-[[2-(trifluoromethyl)benzoyl]amino]butanimidoyl]pyridazine-3-carboxylic acid (PubChem CID 174528338) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is 6-[3-[[2-(trifluoromethyl)benzoyl]amino]butanimidoyl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[2-(trifluoromethyl)benzoyl]amino]butanimidoyl]pyridazine-3-carboxylic acid
PubChem CID174528338
Molecular FormulaC17H15F3N4O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC Name6-[3-[[2-(trifluoromethyl)benzoyl]amino]butanimidoyl]pyridazine-3-carboxylic acid
SMILES[H]/N=C(/CC(C)NC(=O)c1ccccc1C(F)(F)F)c1ccc(C(=O)O)nn1
InChIInChI=1S/C17H15F3N4O3/c1-9(8-12(21)13-6-7-14(16(26)27)24-23-13)22-15(25)10-4-2-3-5-11(10)17(18,19)20/h2-7,9,21H,8H2,1H3,(H,22,25)(H,26,27)/b21-12-
InChIKeyKQPRVQMHVMCLGC-MTJSOVHGSA-N
XLogP2.77
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[2-(trifluoromethyl)benzoyl]amino]butanimidoyl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[3-[[2-(trifluoromethyl)benzoyl]amino]butanimidoyl]pyridazine-3-carboxylic acid (CID 174528338) is 6-[3-[[2-(trifluoromethyl)benzoyl]amino]butanimidoyl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[3-[[2-(trifluoromethyl)benzoyl]amino]butanimidoyl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[3-[[2-(trifluoromethyl)benzoyl]amino]butanimidoyl]pyridazine-3-carboxylic acid is [H]/N=C(/CC(C)NC(=O)c1ccccc1C(F)(F)F)c1ccc(C(=O)O)nn1.
What is the InChIKey of 6-[3-[[2-(trifluoromethyl)benzoyl]amino]butanimidoyl]pyridazine-3-carboxylic acid?
The InChIKey is KQPRVQMHVMCLGC-MTJSOVHGSA-N. The full InChI is InChI=1S/C17H15F3N4O3/c1-9(8-12(21)13-6-7-14(16(26)27)24-23-13)22-15(25)10-4-2-3-5-11(10)17(18,19)20/h2-7,9,21H,8H2,1H3,(H,22,25)(H,26,27)/b21-12-.
What are the key properties of 6-[3-[[2-(trifluoromethyl)benzoyl]amino]butanimidoyl]pyridazine-3-carboxylic acid?
6-[3-[[2-(trifluoromethyl)benzoyl]amino]butanimidoyl]pyridazine-3-carboxylic acid has a molecular weight of 380.33 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[2-(trifluoromethyl)benzoyl]amino]butanimidoyl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 174528338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).