(4R)-3-[4-(3,4-difluoro-5-methoxyanilino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one;formic acid

C19H19F2N3O4 — CID 171679055

IUPAC(4R)-3-[4-(3,4-difluoro-5-methoxyanilino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one;formic acid
SMILESCOc1cc(Nc2ccc(C3=NNC(=O)C[C@H]3C)cc2)cc(F)c1F.O=CO
InChIInChI=1S/C18H17F2N3O2.CH2O2/c1-10-7-16(24)22-23-18(10)11-3-5-12(6-4-11)21-13-8-14(19)17(20)15(9-13)25-2;2-1-3/h3-6,8-10,21H,7H2,1-2H3,(H,22,24);1H,(H,2,3)/t10-;/m1./s1
InChIKeyNVAMPVSVVUDXTN-HNCPQSOCSA-N
MW391.37 g/mol
LogP3.28
Rot. Bonds4

About (4R)-3-[4-(3,4-difluoro-5-methoxyanilino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one;formic acid

(4R)-3-[4-(3,4-difluoro-5-methoxyanilino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one;formic acid (PubChem CID 171679055) has the molecular formula C19H19F2N3O4 and a molecular weight of 391.37 g/mol. Its IUPAC name is (4R)-3-[4-(3,4-difluoro-5-methoxyanilino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one;formic acid.

Molecular Properties

Compound Name(4R)-3-[4-(3,4-difluoro-5-methoxyanilino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one;formic acid
PubChem CID171679055
Molecular FormulaC19H19F2N3O4
Molecular Weight391.37 g/mol
Exact Mass391.13
IUPAC Name(4R)-3-[4-(3,4-difluoro-5-methoxyanilino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one;formic acid
SMILESCOc1cc(Nc2ccc(C3=NNC(=O)C[C@H]3C)cc2)cc(F)c1F.O=CO
InChIInChI=1S/C18H17F2N3O2.CH2O2/c1-10-7-16(24)22-23-18(10)11-3-5-12(6-4-11)21-13-8-14(19)17(20)15(9-13)25-2;2-1-3/h3-6,8-10,21H,7H2,1-2H3,(H,22,24);1H,(H,2,3)/t10-;/m1./s1
InChIKeyNVAMPVSVVUDXTN-HNCPQSOCSA-N
XLogP3.28
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3,5-dimethoxyanilino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 171679012
formic acid;3-[4-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 171679045
(4R)-3-[4-[3,5-bis(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 171679025
(4R)-3-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 171679016
2,4,5-trifluoro-3-methyl-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]benzamide
CID 24740395
(4R)-3-[4-[3-chloro-5-(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 171679040
N-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]acetamide
CID 10562323
methyl 2-[4,5-dimethoxy-2-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethyl]phenyl]acetate
CID 139842055
3-methoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 171678971
4-amino-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]butanamide
CID 19854552
(4R)-3-(3,4-difluorophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 71576736
(E)-3-(4-methoxyphenyl)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]prop-2-enamide
CID 95988823

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[4-(3,4-difluoro-5-methoxyanilino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one;formic acid?
The IUPAC name of (4R)-3-[4-(3,4-difluoro-5-methoxyanilino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one;formic acid (CID 171679055) is (4R)-3-[4-(3,4-difluoro-5-methoxyanilino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one;formic acid.
What is the SMILES notation for (4R)-3-[4-(3,4-difluoro-5-methoxyanilino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one;formic acid?
The canonical SMILES for (4R)-3-[4-(3,4-difluoro-5-methoxyanilino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one;formic acid is COc1cc(Nc2ccc(C3=NNC(=O)C[C@H]3C)cc2)cc(F)c1F.O=CO.
What is the InChIKey of (4R)-3-[4-(3,4-difluoro-5-methoxyanilino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one;formic acid?
The InChIKey is NVAMPVSVVUDXTN-HNCPQSOCSA-N. The full InChI is InChI=1S/C18H17F2N3O2.CH2O2/c1-10-7-16(24)22-23-18(10)11-3-5-12(6-4-11)21-13-8-14(19)17(20)15(9-13)25-2;2-1-3/h3-6,8-10,21H,7H2,1-2H3,(H,22,24);1H,(H,2,3)/t10-;/m1./s1.
What are the key properties of (4R)-3-[4-(3,4-difluoro-5-methoxyanilino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one;formic acid?
(4R)-3-[4-(3,4-difluoro-5-methoxyanilino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one;formic acid has a molecular weight of 391.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[4-(3,4-difluoro-5-methoxyanilino)phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one;formic acid is sourced from PubChem (CID 171679055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).