[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

C21H21F2N3O5 — CID 4003359

IUPAC[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCc1cc(C(=O)C(C)OC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H21F2N3O5/c1-11-10-16(12(2)26(11)14-4-6-15(7-5-14)31-21(22)23)19(28)13(3)30-20(29)17-8-9-18(27)25-24-17/h4-7,10,13,21H,8-9H2,1-3H3,(H,25,27)
InChIKeyNJEHEIBYRBXDAQ-UHFFFAOYSA-N
MW433.41 g/mol
LogP3.08
Rot. Bonds7

About [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 4003359) has the molecular formula C21H21F2N3O5 and a molecular weight of 433.41 g/mol. Its IUPAC name is [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID4003359
Molecular FormulaC21H21F2N3O5
Molecular Weight433.41 g/mol
Exact Mass433.14
IUPAC Name[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCc1cc(C(=O)C(C)OC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H21F2N3O5/c1-11-10-16(12(2)26(11)14-4-6-15(7-5-14)31-21(22)23)19(28)13(3)30-20(29)17-8-9-18(27)25-24-17/h4-7,10,13,21H,8-9H2,1-3H3,(H,25,27)
InChIKeyNJEHEIBYRBXDAQ-UHFFFAOYSA-N
XLogP3.08
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-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

Frequently Asked Questions

What is the IUPAC name of [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 4003359) is [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is Cc1cc(C(=O)C(C)OC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is NJEHEIBYRBXDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O5/c1-11-10-16(12(2)26(11)14-4-6-15(7-5-14)31-21(22)23)19(28)13(3)30-20(29)17-8-9-18(27)25-24-17/h4-7,10,13,21H,8-9H2,1-3H3,(H,25,27).
What are the key properties of [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 433.41 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 4003359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).