carbamoyl 3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzenecarboximidate

C19H14F2N4O3 — CID 143623690

IUPACcarbamoyl 3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzenecarboximidate
SMILES[H]/N=C(\OC(N)=O)c1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C19H14F2N4O3/c20-14-7-13(8-15(21)9-14)16-4-5-17(26)25(24-16)10-11-2-1-3-12(6-11)18(22)28-19(23)27/h1-9,22H,10H2,(H2,23,27)/b22-18-
InChIKeyBYWCXXWKZORFJB-PYCFMQQDSA-N
MW384.34 g/mol
LogP2.66
Rot. Bonds4

About carbamoyl 3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzenecarboximidate

carbamoyl 3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzenecarboximidate (PubChem CID 143623690) has the molecular formula C19H14F2N4O3 and a molecular weight of 384.34 g/mol. Its IUPAC name is carbamoyl 3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzenecarboximidate.

Molecular Properties

Compound Namecarbamoyl 3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzenecarboximidate
PubChem CID143623690
Molecular FormulaC19H14F2N4O3
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Namecarbamoyl 3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzenecarboximidate
SMILES[H]/N=C(\OC(N)=O)c1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1
InChIInChI=1S/C19H14F2N4O3/c20-14-7-13(8-15(21)9-14)16-4-5-17(26)25(24-16)10-11-2-1-3-12(6-11)18(22)28-19(23)27/h1-9,22H,10H2,(H2,23,27)/b22-18-
InChIKeyBYWCXXWKZORFJB-PYCFMQQDSA-N
XLogP2.66
TPSA111.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium
CID 59484841
ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate
CID 25173290
2-[(3-aminophenyl)methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane
CID 143480951
3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)benzamide
CID 59534499
6-(3,5-difluorophenyl)-2-[[3-(1H-pyrrol-2-yl)phenyl]methyl]pyridazin-3-one
CID 141268505
6-(3,5-difluorophenyl)-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyridazin-3-one
CID 59534559
6-(3,5-difluorophenyl)-2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]pyridazin-3-one
CID 24830125
5-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one
CID 24830281
6-(3,5-difluorophenyl)-2-[[3-(4H-triazol-5-yl)phenyl]methyl]pyridazin-3-one
CID 159657919
6-(3,5-difluorophenyl)-2-(quinolin-6-ylmethyl)pyridazin-3-one;ethane
CID 143480962
ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
CID 59406821
2-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzoic acid
CID 91259873

Frequently Asked Questions

What is the IUPAC name of carbamoyl 3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzenecarboximidate?
The IUPAC name of carbamoyl 3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzenecarboximidate (CID 143623690) is carbamoyl 3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzenecarboximidate.
What is the SMILES notation for carbamoyl 3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzenecarboximidate?
The canonical SMILES for carbamoyl 3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzenecarboximidate is [H]/N=C(\OC(N)=O)c1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1.
What is the InChIKey of carbamoyl 3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzenecarboximidate?
The InChIKey is BYWCXXWKZORFJB-PYCFMQQDSA-N. The full InChI is InChI=1S/C19H14F2N4O3/c20-14-7-13(8-15(21)9-14)16-4-5-17(26)25(24-16)10-11-2-1-3-12(6-11)18(22)28-19(23)27/h1-9,22H,10H2,(H2,23,27)/b22-18-.
What are the key properties of carbamoyl 3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzenecarboximidate?
carbamoyl 3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzenecarboximidate has a molecular weight of 384.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzenecarboximidate is sourced from PubChem (CID 143623690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).