3-[(3,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carboxylic acid

C14H13F2N3O2 — CID 62709325

IUPAC3-[(3,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCc1nnc(NCc2ccc(F)c(F)c2)c(C(=O)O)c1C
InChIInChI=1S/C14H13F2N3O2/c1-7-8(2)18-19-13(12(7)14(20)21)17-6-9-3-4-10(15)11(16)5-9/h3-5H,6H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyFHWCXPZVTHXRBI-UHFFFAOYSA-N
MW293.27 g/mol
LogP2.68
Rot. Bonds4

About 3-[(3,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carboxylic acid

3-[(3,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carboxylic acid (PubChem CID 62709325) has the molecular formula C14H13F2N3O2 and a molecular weight of 293.27 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carboxylic acid
PubChem CID62709325
Molecular FormulaC14H13F2N3O2
Molecular Weight293.27 g/mol
Exact Mass293.10
IUPAC Name3-[(3,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCc1nnc(NCc2ccc(F)c(F)c2)c(C(=O)O)c1C
InChIInChI=1S/C14H13F2N3O2/c1-7-8(2)18-19-13(12(7)14(20)21)17-6-9-3-4-10(15)11(16)5-9/h3-5H,6H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyFHWCXPZVTHXRBI-UHFFFAOYSA-N
XLogP2.68
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carboxylic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carboxylic acid (CID 62709325) is 3-[(3,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carboxylic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carboxylic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carboxylic acid is Cc1nnc(NCc2ccc(F)c(F)c2)c(C(=O)O)c1C.
What is the InChIKey of 3-[(3,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carboxylic acid?
The InChIKey is FHWCXPZVTHXRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O2/c1-7-8(2)18-19-13(12(7)14(20)21)17-6-9-3-4-10(15)11(16)5-9/h3-5H,6H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-[(3,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carboxylic acid?
3-[(3,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carboxylic acid has a molecular weight of 293.27 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carboxylic acid is sourced from PubChem (CID 62709325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).