5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxetan-3-ylamino)-1H-pyridazine-6-carboxylic acid

C19H23N7O4 — CID 175900482

IUPAC5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxetan-3-ylamino)-1H-pyridazine-6-carboxylic acid
SMILESCOc1c(NC2=C(C(=O)O)NN(C)C(NC3COC3)=C2)cccc1-c1ncn(C)n1
InChIInChI=1S/C19H23N7O4/c1-25-10-20-18(24-25)12-5-4-6-13(17(12)29-3)22-14-7-15(21-11-8-30-9-11)26(2)23-16(14)19(27)28/h4-7,10-11,21-23H,8-9H2,1-3H3,(H,27,28)
InChIKeyRLDRBZOQXOHZKJ-UHFFFAOYSA-N
MW413.44 g/mol
LogP0.48
Rot. Bonds7

About 5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxetan-3-ylamino)-1H-pyridazine-6-carboxylic acid

5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxetan-3-ylamino)-1H-pyridazine-6-carboxylic acid (PubChem CID 175900482) has the molecular formula C19H23N7O4 and a molecular weight of 413.44 g/mol. Its IUPAC name is 5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxetan-3-ylamino)-1H-pyridazine-6-carboxylic acid.

Molecular Properties

Compound Name5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxetan-3-ylamino)-1H-pyridazine-6-carboxylic acid
PubChem CID175900482
Molecular FormulaC19H23N7O4
Molecular Weight413.44 g/mol
Exact Mass413.18
IUPAC Name5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxetan-3-ylamino)-1H-pyridazine-6-carboxylic acid
SMILESCOc1c(NC2=C(C(=O)O)NN(C)C(NC3COC3)=C2)cccc1-c1ncn(C)n1
InChIInChI=1S/C19H23N7O4/c1-25-10-20-18(24-25)12-5-4-6-13(17(12)29-3)22-14-7-15(21-11-8-30-9-11)26(2)23-16(14)19(27)28/h4-7,10-11,21-23H,8-9H2,1-3H3,(H,27,28)
InChIKeyRLDRBZOQXOHZKJ-UHFFFAOYSA-N
XLogP0.48
TPSA125.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxetan-3-ylamino)-1H-pyridazine-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid
CID 166064429
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxamide
CID 90142086
6-(cycloprop-2-ene-1-carbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid
CID 163765686
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-[3-(oxetan-3-yl)-2-oxoimidazolidin-1-yl]pyridazine-3-carboxamide
CID 162232489
6-(1-carbamoylcyclopropyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid;zinc
CID 170438089
5-[2-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]ethyl]-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid
CID 175302057
6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carbohydrazide
CID 134439018
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 159808982
[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-cyclopentylmethanone
CID 162355190
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-(oxolan-3-yloxy)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 155279388
1-[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-3-methylbutan-1-one
CID 175174540
6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 170739182

Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxetan-3-ylamino)-1H-pyridazine-6-carboxylic acid?
The IUPAC name of 5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxetan-3-ylamino)-1H-pyridazine-6-carboxylic acid (CID 175900482) is 5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxetan-3-ylamino)-1H-pyridazine-6-carboxylic acid.
What is the SMILES notation for 5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxetan-3-ylamino)-1H-pyridazine-6-carboxylic acid?
The canonical SMILES for 5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxetan-3-ylamino)-1H-pyridazine-6-carboxylic acid is COc1c(NC2=C(C(=O)O)NN(C)C(NC3COC3)=C2)cccc1-c1ncn(C)n1.
What is the InChIKey of 5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxetan-3-ylamino)-1H-pyridazine-6-carboxylic acid?
The InChIKey is RLDRBZOQXOHZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O4/c1-25-10-20-18(24-25)12-5-4-6-13(17(12)29-3)22-14-7-15(21-11-8-30-9-11)26(2)23-16(14)19(27)28/h4-7,10-11,21-23H,8-9H2,1-3H3,(H,27,28).
What are the key properties of 5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxetan-3-ylamino)-1H-pyridazine-6-carboxylic acid?
5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxetan-3-ylamino)-1H-pyridazine-6-carboxylic acid has a molecular weight of 413.44 g/mol, XLogP of 0.48, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-(oxetan-3-ylamino)-1H-pyridazine-6-carboxylic acid is sourced from PubChem (CID 175900482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).