6-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid

C15H17N5O4 — CID 138382841

IUPAC6-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCCN(c3ccc(C(=O)O)nn3)CC2)no1
InChIInChI=1S/C15H17N5O4/c1-10-9-12(18-24-10)14(21)20-6-2-5-19(7-8-20)13-4-3-11(15(22)23)16-17-13/h3-4,9H,2,5-8H2,1H3,(H,22,23)
InChIKeyBNDPVKQEXFAEKZ-UHFFFAOYSA-N
MW331.33 g/mol
LogP0.82
Rot. Bonds3

About 6-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid

6-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid (PubChem CID 138382841) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is 6-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid
PubChem CID138382841
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name6-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCCN(c3ccc(C(=O)O)nn3)CC2)no1
InChIInChI=1S/C15H17N5O4/c1-10-9-12(18-24-10)14(21)20-6-2-5-19(7-8-20)13-4-3-11(15(22)23)16-17-13/h3-4,9H,2,5-8H2,1H3,(H,22,23)
InChIKeyBNDPVKQEXFAEKZ-UHFFFAOYSA-N
XLogP0.82
TPSA112.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid with MolForge

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Related Compounds

(5-methyl-1,2-oxazol-3-yl)-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334658
[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 122334078
[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 110645702
[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 121027881
1-[4-[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 109111901
[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 138381248
(5-methyl-1,2-oxazol-3-yl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122346877
1-[4-(6-pyrrolidin-1-ylpyridazine-3-carbonyl)piperazin-1-yl]ethanone
CID 109111741
(5-cyclopropyl-1,2-oxazol-3-yl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334382
methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110645755
[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-pyrrolidin-1-ylmethanone
CID 109111898
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110645725

Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid (CID 138382841) is 6-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid is Cc1cc(C(=O)N2CCCN(c3ccc(C(=O)O)nn3)CC2)no1.
What is the InChIKey of 6-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is BNDPVKQEXFAEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-10-9-12(18-24-10)14(21)20-6-2-5-19(7-8-20)13-4-3-11(15(22)23)16-17-13/h3-4,9H,2,5-8H2,1H3,(H,22,23).
What are the key properties of 6-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid?
6-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 331.33 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 138382841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).