[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate

C21H26N2O4 — CID 18080601

IUPAC[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate
SMILESCCCn1nc(C(=O)OC(C)C(=O)c2ccc(C(C)(C)C)cc2)ccc1=O
InChIInChI=1S/C21H26N2O4/c1-6-13-23-18(24)12-11-17(22-23)20(26)27-14(2)19(25)15-7-9-16(10-8-15)21(3,4)5/h7-12,14H,6,13H2,1-5H3
InChIKeySVHNFDYRZXEBBP-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.38
Rot. Bonds6

About [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate

[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate (PubChem CID 18080601) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate
PubChem CID18080601
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate
SMILESCCCn1nc(C(=O)OC(C)C(=O)c2ccc(C(C)(C)C)cc2)ccc1=O
InChIInChI=1S/C21H26N2O4/c1-6-13-23-18(24)12-11-17(22-23)20(26)27-14(2)19(25)15-7-9-16(10-8-15)21(3,4)5/h7-12,14H,6,13H2,1-5H3
InChIKeySVHNFDYRZXEBBP-UHFFFAOYSA-N
XLogP3.38
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18080825
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18091621
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 51912085
[4-[(6-oxo-1-propylpyridazine-3-carbonyl)oxymethyl]phenyl]methyl 6-oxo-1-propylpyridazine-3-carboxylate
CID 30563601
(2R)-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 54990747
2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 43355382
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 16525697
N-(2-hydroxy-2-methylpropyl)-6-oxo-1-propylpyridazine-3-carboxamide
CID 65109487
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513587
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 18289394
methyl (2S)-3-methyl-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoate
CID 87040055
N-(2-hydroxy-2,4-dimethylpentyl)-6-oxo-1-propylpyridazine-3-carboxamide
CID 66179142

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate?
The IUPAC name of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate (CID 18080601) is [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate.
What is the SMILES notation for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate?
The canonical SMILES for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate is CCCn1nc(C(=O)OC(C)C(=O)c2ccc(C(C)(C)C)cc2)ccc1=O.
What is the InChIKey of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate?
The InChIKey is SVHNFDYRZXEBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-6-13-23-18(24)12-11-17(22-23)20(26)27-14(2)19(25)15-7-9-16(10-8-15)21(3,4)5/h7-12,14H,6,13H2,1-5H3.
What are the key properties of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate?
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate is sourced from PubChem (CID 18080601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).