[4-[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]-3-(dimethylamino)butyl]-phenylcarbamic acid

C23H24F2N4O3 — CID 67419377

IUPAC[4-[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]-3-(dimethylamino)butyl]-phenylcarbamic acid
SMILESCN(C)C(CCN(C(=O)O)c1ccccc1)Cn1nc(-c2cc(F)cc(F)c2)ccc1=O
InChIInChI=1S/C23H24F2N4O3/c1-27(2)20(10-11-28(23(31)32)19-6-4-3-5-7-19)15-29-22(30)9-8-21(26-29)16-12-17(24)14-18(25)13-16/h3-9,12-14,20H,10-11,15H2,1-2H3,(H,31,32)
InChIKeyZQARBHSKTMHCMC-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.69
Rot. Bonds8

About [4-[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]-3-(dimethylamino)butyl]-phenylcarbamic acid

[4-[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]-3-(dimethylamino)butyl]-phenylcarbamic acid (PubChem CID 67419377) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is [4-[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]-3-(dimethylamino)butyl]-phenylcarbamic acid.

Molecular Properties

Compound Name[4-[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]-3-(dimethylamino)butyl]-phenylcarbamic acid
PubChem CID67419377
Molecular FormulaC23H24F2N4O3
Molecular Weight442.47 g/mol
Exact Mass442.18
IUPAC Name[4-[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]-3-(dimethylamino)butyl]-phenylcarbamic acid
SMILESCN(C)C(CCN(C(=O)O)c1ccccc1)Cn1nc(-c2cc(F)cc(F)c2)ccc1=O
InChIInChI=1S/C23H24F2N4O3/c1-27(2)20(10-11-28(23(31)32)19-6-4-3-5-7-19)15-29-22(30)9-8-21(26-29)16-12-17(24)14-18(25)13-16/h3-9,12-14,20H,10-11,15H2,1-2H3,(H,31,32)
InChIKeyZQARBHSKTMHCMC-UHFFFAOYSA-N
XLogP3.69
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid
CID 67420778
3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid
CID 67419621
2-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzoic acid
CID 91259873
N-butyl-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]-N-phenylacetamide
CID 121051530
N-ethyl-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-phenylacetamide
CID 121050602
6-(3,5-difluorophenyl)-2-(quinolin-6-ylmethyl)pyridazin-3-one;ethane
CID 143480962
[3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid
CID 67419357
2-[(3-aminophenyl)methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane
CID 143480951
N-butyl-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-phenylacetamide
CID 121050637
N-[2-(dimethylamino)-3-phenylpropyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 47051922
[amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium
CID 59484841
N-benzyl-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-phenylacetamide
CID 121050299

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]-3-(dimethylamino)butyl]-phenylcarbamic acid?
The IUPAC name of [4-[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]-3-(dimethylamino)butyl]-phenylcarbamic acid (CID 67419377) is [4-[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]-3-(dimethylamino)butyl]-phenylcarbamic acid.
What is the SMILES notation for [4-[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]-3-(dimethylamino)butyl]-phenylcarbamic acid?
The canonical SMILES for [4-[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]-3-(dimethylamino)butyl]-phenylcarbamic acid is CN(C)C(CCN(C(=O)O)c1ccccc1)Cn1nc(-c2cc(F)cc(F)c2)ccc1=O.
What is the InChIKey of [4-[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]-3-(dimethylamino)butyl]-phenylcarbamic acid?
The InChIKey is ZQARBHSKTMHCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c1-27(2)20(10-11-28(23(31)32)19-6-4-3-5-7-19)15-29-22(30)9-8-21(26-29)16-12-17(24)14-18(25)13-16/h3-9,12-14,20H,10-11,15H2,1-2H3,(H,31,32).
What are the key properties of [4-[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]-3-(dimethylamino)butyl]-phenylcarbamic acid?
[4-[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]-3-(dimethylamino)butyl]-phenylcarbamic acid has a molecular weight of 442.47 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]-3-(dimethylamino)butyl]-phenylcarbamic acid is sourced from PubChem (CID 67419377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).