6-[(4S)-4-methylazepan-1-yl]pyridazine-3-carboxylic acid

C12H17N3O2 — CID 164630257

IUPAC6-[(4S)-4-methylazepan-1-yl]pyridazine-3-carboxylic acid
SMILESC[C@H]1CCCN(c2ccc(C(=O)O)nn2)CC1
InChIInChI=1S/C12H17N3O2/c1-9-3-2-7-15(8-6-9)11-5-4-10(12(16)17)13-14-11/h4-5,9H,2-3,6-8H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyWXNQYOASJHXWJO-VIFPVBQESA-N
MW235.29 g/mol
LogP1.80
Rot. Bonds2

About 6-[(4S)-4-methylazepan-1-yl]pyridazine-3-carboxylic acid

6-[(4S)-4-methylazepan-1-yl]pyridazine-3-carboxylic acid (PubChem CID 164630257) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-[(4S)-4-methylazepan-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4S)-4-methylazepan-1-yl]pyridazine-3-carboxylic acid
PubChem CID164630257
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-[(4S)-4-methylazepan-1-yl]pyridazine-3-carboxylic acid
SMILESC[C@H]1CCCN(c2ccc(C(=O)O)nn2)CC1
InChIInChI=1S/C12H17N3O2/c1-9-3-2-7-15(8-6-9)11-5-4-10(12(16)17)13-14-11/h4-5,9H,2-3,6-8H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyWXNQYOASJHXWJO-VIFPVBQESA-N
XLogP1.80
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-Methylpiperazin-1-yl)pyridazine-3-carboxylic acid
CID 20982967
6-(Dimethylamino)-3-pyridazinecarboxylic acid
CID 21328000
6-(4-Benzylpiperidin-1-yl)pyridazine-3-carboxylic acid
CID 71778745
Methyl 6-[cyclobutyl(methyl)amino]pyridazine-3-carboxylate
CID 75377047
6-(Pyrrolidin-1-yl)pyridazine-3-carboxylic acid hydrochloride
CID 47003417
6-(Piperazin-1-yl)pyridazine-3-carboxylic acid hydrochloride
CID 122163377
Ethyl 6-(piperidin-1-yl)pyridazine-3-carboxylate
CID 71778744
Methyl 6-(pyrrolidin-1-yl)pyridazine-3-carboxylate
CID 16876478
6-Pyrrolidin-1-ylpyridazine-3-carboxylic acid
CID 20982964
Methyl 6-(2,4-dimethylpiperidin-1-yl)pyridazine-3-carboxylate
CID 71975674
Methyl 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyridazine-3-carboxylate
CID 75377272
methyl 6-[(3R)-3-(azepan-1-ylmethyl)piperidin-1-yl]pyridazine-3-carboxylate
CID 97594384

Frequently Asked Questions

What is the IUPAC name of 6-[(4S)-4-methylazepan-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[(4S)-4-methylazepan-1-yl]pyridazine-3-carboxylic acid (CID 164630257) is 6-[(4S)-4-methylazepan-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[(4S)-4-methylazepan-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[(4S)-4-methylazepan-1-yl]pyridazine-3-carboxylic acid is C[C@H]1CCCN(c2ccc(C(=O)O)nn2)CC1.
What is the InChIKey of 6-[(4S)-4-methylazepan-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is WXNQYOASJHXWJO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-3-2-7-15(8-6-9)11-5-4-10(12(16)17)13-14-11/h4-5,9H,2-3,6-8H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of 6-[(4S)-4-methylazepan-1-yl]pyridazine-3-carboxylic acid?
6-[(4S)-4-methylazepan-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S)-4-methylazepan-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 164630257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).