3-[1-(3-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carboxylic acid

C15H16FN3O2 — CID 62711199

IUPAC3-[1-(3-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCc1nnc(NC(C)c2cccc(F)c2)c(C(=O)O)c1C
InChIInChI=1S/C15H16FN3O2/c1-8-9(2)18-19-14(13(8)15(20)21)17-10(3)11-5-4-6-12(16)7-11/h4-7,10H,1-3H3,(H,17,19)(H,20,21)
InChIKeyNVBSYAYDAOIVNW-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.10
Rot. Bonds4

About 3-[1-(3-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carboxylic acid

3-[1-(3-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carboxylic acid (PubChem CID 62711199) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-[1-(3-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-[1-(3-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carboxylic acid
PubChem CID62711199
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name3-[1-(3-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCc1nnc(NC(C)c2cccc(F)c2)c(C(=O)O)c1C
InChIInChI=1S/C15H16FN3O2/c1-8-9(2)18-19-14(13(8)15(20)21)17-10(3)11-5-4-6-12(16)7-11/h4-7,10H,1-3H3,(H,17,19)(H,20,21)
InChIKeyNVBSYAYDAOIVNW-UHFFFAOYSA-N
XLogP3.10
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(3-fluorophenyl)ethylamino]pyridazine-4-carboxylic acid
CID 80517463
2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid
CID 114887985
8-[[(1R)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-a]pyrazine-2-carboxylic acid
CID 167849172
N-[1-(3-fluorophenyl)ethyl]-3-methylquinolin-2-amine
CID 63229227
N-[(1R)-1-(3-fluorophenyl)ethyl]acetamide
CID 81366934
2-[1-(3-fluorophenyl)ethylamino]propanamide
CID 43400981
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanoic acid
CID 81365721
4-N-[1-(3-fluorophenyl)ethyl]-5-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80783043
5,6-dimethyl-3-[(3-methylphenyl)methylamino]pyridazine-4-carboxylic acid
CID 62709618
1-[1-(3-fluorophenyl)ethyl]-3-propan-2-ylurea
CID 47015065
(2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid
CID 78972642
N-[1-(3-fluorophenyl)ethyl]-3-iodo-2-methylaniline
CID 114256809

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carboxylic acid?
The IUPAC name of 3-[1-(3-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carboxylic acid (CID 62711199) is 3-[1-(3-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carboxylic acid.
What is the SMILES notation for 3-[1-(3-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carboxylic acid?
The canonical SMILES for 3-[1-(3-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carboxylic acid is Cc1nnc(NC(C)c2cccc(F)c2)c(C(=O)O)c1C.
What is the InChIKey of 3-[1-(3-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carboxylic acid?
The InChIKey is NVBSYAYDAOIVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-8-9(2)18-19-14(13(8)15(20)21)17-10(3)11-5-4-6-12(16)7-11/h4-7,10H,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 3-[1-(3-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carboxylic acid?
3-[1-(3-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carboxylic acid has a molecular weight of 289.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carboxylic acid is sourced from PubChem (CID 62711199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).