[4-(difluoromethoxy)phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate

C14H14F2N2O4 — CID 52722079

IUPAC[4-(difluoromethoxy)phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCN1N=C(C(=O)OCc2ccc(OC(F)F)cc2)CCC1=O
InChIInChI=1S/C14H14F2N2O4/c1-18-12(19)7-6-11(17-18)13(20)21-8-9-2-4-10(5-3-9)22-14(15)16/h2-5,14H,6-8H2,1H3
InChIKeyRGSSWNLSEYVCEQ-UHFFFAOYSA-N
MW312.27 g/mol
LogP1.94
Rot. Bonds5

About [4-(difluoromethoxy)phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate

[4-(difluoromethoxy)phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 52722079) has the molecular formula C14H14F2N2O4 and a molecular weight of 312.27 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID52722079
Molecular FormulaC14H14F2N2O4
Molecular Weight312.27 g/mol
Exact Mass312.09
IUPAC Name[4-(difluoromethoxy)phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCN1N=C(C(=O)OCc2ccc(OC(F)F)cc2)CCC1=O
InChIInChI=1S/C14H14F2N2O4/c1-18-12(19)7-6-11(17-18)13(20)21-8-9-2-4-10(5-3-9)22-14(15)16/h2-5,14H,6-8H2,1H3
InChIKeyRGSSWNLSEYVCEQ-UHFFFAOYSA-N
XLogP1.94
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 39866866
[4-(difluoromethoxy)phenyl]methyl 4-cyano-1-methylpyrrole-2-carboxylate
CID 71974892
5-[4-(difluoromethoxy)phenyl]-2-methyl-4H-pyrazol-3-one
CID 114763823
N-[4-(difluoromethoxy)phenyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55765041
(4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate
CID 84602222
[4-(difluoromethoxy)phenyl]methyl 2-bromo-5-fluorobenzoate
CID 55973507
(4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677743
1-(difluoromethoxy)-4-ethylbenzene;ethane
CID 170568946
butyl 2-[4-(difluoromethoxy)phenyl]acetate
CID 113221190
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 5166441
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
N-[4-(difluoromethoxy)phenyl]-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 26800780

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [4-(difluoromethoxy)phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 52722079) is [4-(difluoromethoxy)phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [4-(difluoromethoxy)phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [4-(difluoromethoxy)phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate is CN1N=C(C(=O)OCc2ccc(OC(F)F)cc2)CCC1=O.
What is the InChIKey of [4-(difluoromethoxy)phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is RGSSWNLSEYVCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O4/c1-18-12(19)7-6-11(17-18)13(20)21-8-9-2-4-10(5-3-9)22-14(15)16/h2-5,14H,6-8H2,1H3.
What are the key properties of [4-(difluoromethoxy)phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
[4-(difluoromethoxy)phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 312.27 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 52722079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).