1-[(3,4-difluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

C12H10F2N2O3 — CID 82918485

IUPAC1-[(3,4-difluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESO=C(O)C1=NN(Cc2ccc(F)c(F)c2)C(=O)CC1
InChIInChI=1S/C12H10F2N2O3/c13-8-2-1-7(5-9(8)14)6-16-11(17)4-3-10(15-16)12(18)19/h1-2,5H,3-4,6H2,(H,18,19)
InChIKeyWFCCUKVUJNYGHL-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.53
Rot. Bonds3

About 1-[(3,4-difluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

1-[(3,4-difluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (PubChem CID 82918485) has the molecular formula C12H10F2N2O3 and a molecular weight of 268.22 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
PubChem CID82918485
Molecular FormulaC12H10F2N2O3
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name1-[(3,4-difluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESO=C(O)C1=NN(Cc2ccc(F)c(F)c2)C(=O)CC1
InChIInChI=1S/C12H10F2N2O3/c13-8-2-1-7(5-9(8)14)6-16-11(17)4-3-10(15-16)12(18)19/h1-2,5H,3-4,6H2,(H,18,19)
InChIKeyWFCCUKVUJNYGHL-UHFFFAOYSA-N
XLogP1.53
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 43563822
1-[(5-bromo-3-pyridinyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 104798862
1-(2,2-difluoroethyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 63937995
3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-2-methylpropanoic acid
CID 119237029
1-[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251298
1-[(3,4-difluorophenyl)methyl]piperidine-2,4-dione
CID 79515942
2-benzyl-6-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55762183
N,1-bis[(4-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55771101
N-[2-(3,5-difluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60610295
4-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229584
tert-butyl N-[5-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-2-fluorophenyl]carbamate
CID 55801992
6-[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136536

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (CID 82918485) is 1-[(3,4-difluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is O=C(O)C1=NN(Cc2ccc(F)c(F)c2)C(=O)CC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The InChIKey is WFCCUKVUJNYGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3/c13-8-2-1-7(5-9(8)14)6-16-11(17)4-3-10(15-16)12(18)19/h1-2,5H,3-4,6H2,(H,18,19).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
1-[(3,4-difluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid has a molecular weight of 268.22 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is sourced from PubChem (CID 82918485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).