3-(4-methylpiperidin-1-yl)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid

C11H15N3O2S — CID 117102617

IUPAC3-(4-methylpiperidin-1-yl)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid
SMILESCC1CCN(c2n[nH]c(=S)cc2C(=O)O)CC1
InChIInChI=1S/C11H15N3O2S/c1-7-2-4-14(5-3-7)10-8(11(15)16)6-9(17)12-13-10/h6-7H,2-5H2,1H3,(H,12,17)(H,15,16)
InChIKeyBITFLLJZSHYAHJ-UHFFFAOYSA-N
MW253.33 g/mol
LogP2.07
Rot. Bonds2

About 3-(4-methylpiperidin-1-yl)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid

3-(4-methylpiperidin-1-yl)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid (PubChem CID 117102617) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 3-(4-methylpiperidin-1-yl)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylpiperidin-1-yl)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid
PubChem CID117102617
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name3-(4-methylpiperidin-1-yl)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid
SMILESCC1CCN(c2n[nH]c(=S)cc2C(=O)O)CC1
InChIInChI=1S/C11H15N3O2S/c1-7-2-4-14(5-3-7)10-8(11(15)16)6-9(17)12-13-10/h6-7H,2-5H2,1H3,(H,12,17)(H,15,16)
InChIKeyBITFLLJZSHYAHJ-UHFFFAOYSA-N
XLogP2.07
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-3-(4-methylpiperidin-1-yl)pyridazine-4-carboxylic acid
CID 117102613
5-amino-2-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 53213920
5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid
CID 43312941
6-methyl-4-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 81233113
2-(4-methylpiperidin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024598
4-methyl-2-(4-methylazepan-1-yl)benzoic acid
CID 63627425
3,5-dichloro-2-(4-methylpiperidin-1-yl)benzoic acid
CID 79686946
3-[(4-methylpiperidine-1-carbonyl)amino]-1H-pyrazole-5-carboxylic acid
CID 79160380
3-(4-methylpiperidin-1-yl)-1H-pyrazin-2-one
CID 115650167
4,6-dimethyl-2-(4-methylazepan-1-yl)pyridine-3-carboxylic acid
CID 63626870
2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid
CID 63627237
5-methoxy-2-(4-methylpiperidin-1-yl)benzoic acid
CID 113305090

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperidin-1-yl)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid?
The IUPAC name of 3-(4-methylpiperidin-1-yl)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid (CID 117102617) is 3-(4-methylpiperidin-1-yl)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(4-methylpiperidin-1-yl)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid?
The canonical SMILES for 3-(4-methylpiperidin-1-yl)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid is CC1CCN(c2n[nH]c(=S)cc2C(=O)O)CC1.
What is the InChIKey of 3-(4-methylpiperidin-1-yl)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid?
The InChIKey is BITFLLJZSHYAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-7-2-4-14(5-3-7)10-8(11(15)16)6-9(17)12-13-10/h6-7H,2-5H2,1H3,(H,12,17)(H,15,16).
What are the key properties of 3-(4-methylpiperidin-1-yl)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid?
3-(4-methylpiperidin-1-yl)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid has a molecular weight of 253.33 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperidin-1-yl)-6-sulfanylidene-1H-pyridazine-4-carboxylic acid is sourced from PubChem (CID 117102617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).