N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide

C13H9ClF3N3O2 — CID 2121808

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C13H9ClF3N3O2/c1-20-11(21)5-4-10(19-20)12(22)18-7-2-3-9(14)8(6-7)13(15,16)17/h2-6H,1H3,(H,18,22)
InChIKeyBNWBLPZQPLNRFM-UHFFFAOYSA-N
MW331.68 g/mol
LogP2.70
Rot. Bonds2

About N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 2121808) has the molecular formula C13H9ClF3N3O2 and a molecular weight of 331.68 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
PubChem CID2121808
Molecular FormulaC13H9ClF3N3O2
Molecular Weight331.68 g/mol
Exact Mass331.03
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C13H9ClF3N3O2/c1-20-11(21)5-4-10(19-20)12(22)18-7-2-3-9(14)8(6-7)13(15,16)17/h2-6H,1H3,(H,18,22)
InChIKeyBNWBLPZQPLNRFM-UHFFFAOYSA-N
XLogP2.70
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dichloro-2-[4-chloro-3-(trifluoromethyl)phenyl]-3(2H)-pyridazinone
CID 796505
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxo-phthalazin-1-yl)acetamide
CID 5077741
1-methyl-6-oxo-N-[3-(trifluoromethyl)phenyl]-1,6-dihydropyridazine-3-carboxamide
CID 2081748
N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 886037
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
CID 16756398
2-[4-chloro-3-(trifluoromethyl)anilino]-N-(propan-2-ylideneamino)acetamide
CID 302678
6-oxo-N-(3-(trifluoromethyl)phenyl)-1,6-dihydropyridazine-3-carboxamide
CID 947010
N-(3-chloro-4-fluorophenyl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 4796470
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyloxamide
CID 6618227
2-(3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl)-N-(3-(trifluoromethyl)phenyl)acetamide
CID 7659817
N-(5-chloro-2-methylphenyl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 8502280
4-(3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl)-N-(3-(trifluoromethyl)phenyl)butanamide
CID 16884649

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide (CID 2121808) is N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide is Cn1nc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1=O.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is BNWBLPZQPLNRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O2/c1-20-11(21)5-4-10(19-20)12(22)18-7-2-3-9(14)8(6-7)13(15,16)17/h2-6H,1H3,(H,18,22).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 331.68 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 2121808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).