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

C15H16FN3O2 — CID 62701693

IUPAC3-[(4-fluorophenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCc1nnc(N(C)Cc2ccc(F)cc2)c(C(=O)O)c1C
InChIInChI=1S/C15H16FN3O2/c1-9-10(2)17-18-14(13(9)15(20)21)19(3)8-11-4-6-12(16)7-5-11/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeyPVCHUPSXISYPBM-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.57
Rot. Bonds4

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

3-[(4-fluorophenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid (PubChem CID 62701693) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid
PubChem CID62701693
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name3-[(4-fluorophenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCc1nnc(N(C)Cc2ccc(F)cc2)c(C(=O)O)c1C
InChIInChI=1S/C15H16FN3O2/c1-9-10(2)17-18-14(13(9)15(20)21)19(3)8-11-4-6-12(16)7-5-11/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeyPVCHUPSXISYPBM-UHFFFAOYSA-N
XLogP2.57
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid (CID 62701693) is 3-[(4-fluorophenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid is Cc1nnc(N(C)Cc2ccc(F)cc2)c(C(=O)O)c1C.
What is the InChIKey of 3-[(4-fluorophenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid?
The InChIKey is PVCHUPSXISYPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-9-10(2)17-18-14(13(9)15(20)21)19(3)8-11-4-6-12(16)7-5-11/h4-7H,8H2,1-3H3,(H,20,21).
What are the key properties of 3-[(4-fluorophenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid?
3-[(4-fluorophenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid has a molecular weight of 289.31 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid is sourced from PubChem (CID 62701693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).