3-(cyclohexylmethylamino)-6-oxo-1H-pyridazine-5-carboxylic acid

C12H17N3O3 — CID 117103087

IUPAC3-(cyclohexylmethylamino)-6-oxo-1H-pyridazine-5-carboxylic acid
SMILESO=C(O)c1cc(NCC2CCCCC2)n[nH]c1=O
InChIInChI=1S/C12H17N3O3/c16-11-9(12(17)18)6-10(14-15-11)13-7-8-4-2-1-3-5-8/h6,8H,1-5,7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyYDHDOOQCLOJSDF-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.46
Rot. Bonds4

About 3-(cyclohexylmethylamino)-6-oxo-1H-pyridazine-5-carboxylic acid

3-(cyclohexylmethylamino)-6-oxo-1H-pyridazine-5-carboxylic acid (PubChem CID 117103087) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-(cyclohexylmethylamino)-6-oxo-1H-pyridazine-5-carboxylic acid.

Molecular Properties

Compound Name3-(cyclohexylmethylamino)-6-oxo-1H-pyridazine-5-carboxylic acid
PubChem CID117103087
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-(cyclohexylmethylamino)-6-oxo-1H-pyridazine-5-carboxylic acid
SMILESO=C(O)c1cc(NCC2CCCCC2)n[nH]c1=O
InChIInChI=1S/C12H17N3O3/c16-11-9(12(17)18)6-10(14-15-11)13-7-8-4-2-1-3-5-8/h6,8H,1-5,7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyYDHDOOQCLOJSDF-UHFFFAOYSA-N
XLogP1.46
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethylamino)-6-oxo-1H-pyridazine-5-carboxylic acid?
The IUPAC name of 3-(cyclohexylmethylamino)-6-oxo-1H-pyridazine-5-carboxylic acid (CID 117103087) is 3-(cyclohexylmethylamino)-6-oxo-1H-pyridazine-5-carboxylic acid.
What is the SMILES notation for 3-(cyclohexylmethylamino)-6-oxo-1H-pyridazine-5-carboxylic acid?
The canonical SMILES for 3-(cyclohexylmethylamino)-6-oxo-1H-pyridazine-5-carboxylic acid is O=C(O)c1cc(NCC2CCCCC2)n[nH]c1=O.
What is the InChIKey of 3-(cyclohexylmethylamino)-6-oxo-1H-pyridazine-5-carboxylic acid?
The InChIKey is YDHDOOQCLOJSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-11-9(12(17)18)6-10(14-15-11)13-7-8-4-2-1-3-5-8/h6,8H,1-5,7H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 3-(cyclohexylmethylamino)-6-oxo-1H-pyridazine-5-carboxylic acid?
3-(cyclohexylmethylamino)-6-oxo-1H-pyridazine-5-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethylamino)-6-oxo-1H-pyridazine-5-carboxylic acid is sourced from PubChem (CID 117103087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).