N-[4-(4-bromophenyl)butan-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide

C22H21BrFN3O2 — CID 60566439

IUPACN-[4-(4-bromophenyl)butan-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NC(C)CCc2ccc(Br)cc2)nn1-c1ccccc1F
InChIInChI=1S/C22H21BrFN3O2/c1-14(7-8-16-9-11-17(23)12-10-16)25-22(29)21-20(28)13-15(2)27(26-21)19-6-4-3-5-18(19)24/h3-6,9-14H,7-8H2,1-2H3,(H,25,29)
InChIKeyBELJRKCNNKKUGA-UHFFFAOYSA-N
MW458.33 g/mol
LogP4.19
Rot. Bonds6

About N-[4-(4-bromophenyl)butan-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide

N-[4-(4-bromophenyl)butan-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide (PubChem CID 60566439) has the molecular formula C22H21BrFN3O2 and a molecular weight of 458.33 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)butan-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)butan-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
PubChem CID60566439
Molecular FormulaC22H21BrFN3O2
Molecular Weight458.33 g/mol
Exact Mass457.08
IUPAC NameN-[4-(4-bromophenyl)butan-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NC(C)CCc2ccc(Br)cc2)nn1-c1ccccc1F
InChIInChI=1S/C22H21BrFN3O2/c1-14(7-8-16-9-11-17(23)12-10-16)25-22(29)21-20(28)13-15(2)27(26-21)19-6-4-3-5-18(19)24/h3-6,9-14H,7-8H2,1-2H3,(H,25,29)
InChIKeyBELJRKCNNKKUGA-UHFFFAOYSA-N
XLogP4.19
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.33
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluorophenyl)-6-methyl-N-(3-methylbutyl)-4-oxopyridazine-3-carboxamide
CID 26689309
1-(2-fluorophenyl)-6-methyl-N-[2-(methylamino)propyl]-4-oxopyridazine-3-carboxamide
CID 120827965
(2S)-2-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119360996
1-(2-fluorophenyl)-6-methyl-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]pyridazine-3-carboxamide
CID 51924968
N-(1-aminohexan-2-yl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 119666920
2-[2-[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]hydrazinyl]-2-oxo-N-propan-2-ylacetamide
CID 8532263
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 9291779
1-(2-fluorophenyl)-6-methyl-4-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]pyridazine-3-carboxamide
CID 55750161
N-[(2R)-1-amino-5,5-dimethyl-1-oxohexan-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 100699636
1-(2-fluorophenyl)-N'-[2-(4-fluorophenyl)acetyl]-6-methyl-4-oxopyridazine-3-carbohydrazide
CID 9091973
1-(2-fluorophenyl)-6-methyl-4-oxo-N-prop-2-enylpyridazine-3-carboxamide
CID 9076740
1-(2-fluorophenyl)-6-methyl-4-oxo-N-(2,4,6-trimethylphenyl)pyridazine-3-carboxamide
CID 26687881

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)butan-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide?
The IUPAC name of N-[4-(4-bromophenyl)butan-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide (CID 60566439) is N-[4-(4-bromophenyl)butan-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(4-bromophenyl)butan-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[4-(4-bromophenyl)butan-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)NC(C)CCc2ccc(Br)cc2)nn1-c1ccccc1F.
What is the InChIKey of N-[4-(4-bromophenyl)butan-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide?
The InChIKey is BELJRKCNNKKUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN3O2/c1-14(7-8-16-9-11-17(23)12-10-16)25-22(29)21-20(28)13-15(2)27(26-21)19-6-4-3-5-18(19)24/h3-6,9-14H,7-8H2,1-2H3,(H,25,29).
What are the key properties of N-[4-(4-bromophenyl)butan-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide?
N-[4-(4-bromophenyl)butan-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide has a molecular weight of 458.33 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)butan-2-yl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 60566439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).