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

C20H19F2N3O5 — CID 4602065

IUPAC[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H19F2N3O5/c1-11-9-15(17(26)10-29-19(28)16-7-8-18(27)24-23-16)12(2)25(11)13-3-5-14(6-4-13)30-20(21)22/h3-6,9,20H,7-8,10H2,1-2H3,(H,24,27)
InChIKeyOEXOFUIHFWWZRH-UHFFFAOYSA-N
MW419.38 g/mol
LogP2.69
Rot. Bonds7

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

[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 4602065) has the molecular formula C20H19F2N3O5 and a molecular weight of 419.38 g/mol. Its IUPAC name is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID4602065
Molecular FormulaC20H19F2N3O5
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H19F2N3O5/c1-11-9-15(17(26)10-29-19(28)16-7-8-18(27)24-23-16)12(2)25(11)13-3-5-14(6-4-13)30-20(21)22/h3-6,9,20H,7-8,10H2,1-2H3,(H,24,27)
InChIKeyOEXOFUIHFWWZRH-UHFFFAOYSA-N
XLogP2.69
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 4602065) is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is Cc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is OEXOFUIHFWWZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O5/c1-11-9-15(17(26)10-29-19(28)16-7-8-18(27)24-23-16)12(2)25(11)13-3-5-14(6-4-13)30-20(21)22/h3-6,9,20H,7-8,10H2,1-2H3,(H,24,27).
What are the key properties of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 419.38 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 4602065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).