1-[(3,4-dimethoxy-2-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid

C13H13N3O5 — CID 103173351

IUPAC1-[(3,4-dimethoxy-2-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid
SMILESCOc1ccnc(Cn2nc(C(=O)O)ccc2=O)c1OC
InChIInChI=1S/C13H13N3O5/c1-20-10-5-6-14-9(12(10)21-2)7-16-11(17)4-3-8(15-16)13(18)19/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyBBKHKOOBNRRBSD-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.40
Rot. Bonds5

About 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid

1-[(3,4-dimethoxy-2-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid (PubChem CID 103173351) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxy-2-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid
PubChem CID103173351
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name1-[(3,4-dimethoxy-2-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid
SMILESCOc1ccnc(Cn2nc(C(=O)O)ccc2=O)c1OC
InChIInChI=1S/C13H13N3O5/c1-20-10-5-6-14-9(12(10)21-2)7-16-11(17)4-3-8(15-16)13(18)19/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyBBKHKOOBNRRBSD-UHFFFAOYSA-N
XLogP0.40
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 103173349
2-[4-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]acetic acid
CID 103173472
1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-ethylpiperazine-2,3-dione
CID 72930183
1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-hydroxy-6-methylpyridin-2-one
CID 135638839
3-[(3,4-dimethoxy-2-pyridinyl)methyl]-5,6-dimethylpyrimidin-4-one
CID 119047122
3-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-ethylpyrimidine-2,4-dione
CID 103174083
1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103173538
1-[(2-cyano-4-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid
CID 114696058
6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid
CID 114695937
1-[(3,4-dimethoxy-2-pyridinyl)methyl]azetidin-3-ol
CID 103173821
3,4-dimethoxy-2-(pyrazol-1-ylmethyl)pyridine
CID 103174085
1-[1-[(3,4-dimethoxy-2-pyridinyl)methyl]pyrrolidin-2-yl]propan-2-one
CID 103172885

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid (CID 103173351) is 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid is COc1ccnc(Cn2nc(C(=O)O)ccc2=O)c1OC.
What is the InChIKey of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid?
The InChIKey is BBKHKOOBNRRBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-20-10-5-6-14-9(12(10)21-2)7-16-11(17)4-3-8(15-16)13(18)19/h3-6H,7H2,1-2H3,(H,18,19).
What are the key properties of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid?
1-[(3,4-dimethoxy-2-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 103173351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).