6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C23H22F3N3O3 — CID 41365851

IUPAC6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCCCOCc2ccccc2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H22F3N3O3/c1-16-13-20(30)21(28-29(16)19-10-5-9-18(14-19)23(24,25)26)22(31)27-11-6-12-32-15-17-7-3-2-4-8-17/h2-5,7-10,13-14H,6,11-12,15H2,1H3,(H,27,31)
InChIKeyVKSPTWHNAWIQOF-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.90
Rot. Bonds8

About 6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 41365851) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID41365851
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCCCOCc2ccccc2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H22F3N3O3/c1-16-13-20(30)21(28-29(16)19-10-5-9-18(14-19)23(24,25)26)22(31)27-11-6-12-32-15-17-7-3-2-4-8-17/h2-5,7-10,13-14H,6,11-12,15H2,1H3,(H,27,31)
InChIKeyVKSPTWHNAWIQOF-UHFFFAOYSA-N
XLogP3.90
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxypropyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78821543
N-[3-(2-fluorophenoxy)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 42571902
6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 32628634
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
N-(1-benzylpyrrolidin-3-yl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 17419748
N-(2-fluorophenyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27825520
N-[(3-carbamoylphenyl)methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 32636927
6-methyl-3-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 3073149
N-cyclohexyl-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 9071191
6-methyl-4-oxo-N-[(3-sulfamoylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 38321323
N-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27333005
N-(2-chlorophenyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27824744

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of 6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 41365851) is 6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for 6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)NCCCOCc2ccccc2)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is VKSPTWHNAWIQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-16-13-20(30)21(28-29(16)19-10-5-9-18(14-19)23(24,25)26)22(31)27-11-6-12-32-15-17-7-3-2-4-8-17/h2-5,7-10,13-14H,6,11-12,15H2,1H3,(H,27,31).
What are the key properties of 6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 41365851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).