6-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C21H21N3O6 — CID 16839281

IUPAC6-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C21H21N3O6/c1-2-30-21(29)18-16(12-17(25)24(23-18)13-8-4-3-5-9-13)22-19(26)14-10-6-7-11-15(14)20(27)28/h3-9,12,14-15H,2,10-11H2,1H3,(H,22,26)(H,27,28)
InChIKeyHGTMOTBSQWZSIN-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.01
Rot. Bonds6

About 6-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 16839281) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 6-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID16839281
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name6-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C21H21N3O6/c1-2-30-21(29)18-16(12-17(25)24(23-18)13-8-4-3-5-9-13)22-19(26)14-10-6-7-11-15(14)20(27)28/h3-9,12,14-15H,2,10-11H2,1H3,(H,22,26)(H,27,28)
InChIKeyHGTMOTBSQWZSIN-UHFFFAOYSA-N
XLogP2.01
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(cyclopropanecarbonylamino)-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839249
ethyl 4-[(2-methoxyacetyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839304
ethyl 4-(2-ethylbutanoylamino)-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839303
2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid
CID 16802214
ethyl 4-[(4-iodobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839322
ethyl 4-[(2-ethoxybenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16802219
ethyl 4-[[2-(4-ethoxyphenyl)acetyl]amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839313
ethyl 6-oxo-1-phenyl-4-[[(1S)-1-phenylethyl]amino]pyridazine-3-carboxylate
CID 27646514
ethyl 6-oxo-1-phenyl-4-(2-phenylethylamino)pyridazine-3-carboxylate
CID 18571442
ethyl 6-oxo-1-phenyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyridazine-3-carboxylate
CID 16839258
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
ethyl 4-[(4-nitrobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839286

Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 16839281) is 6-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is HGTMOTBSQWZSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-2-30-21(29)18-16(12-17(25)24(23-18)13-8-4-3-5-9-13)22-19(26)14-10-6-7-11-15(14)20(27)28/h3-9,12,14-15H,2,10-11H2,1H3,(H,22,26)(H,27,28).
What are the key properties of 6-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 411.41 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 16839281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).