N-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C23H19F3N4O2 — CID 32744095

IUPACN-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)Nc2ccc(C(C)(C)C#N)cc2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O2/c1-14-11-19(31)20(29-30(14)18-6-4-5-16(12-18)23(24,25)26)21(32)28-17-9-7-15(8-10-17)22(2,3)13-27/h4-12H,1-3H3,(H,28,32)
InChIKeyIUTPYYOIIPFGRO-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.61
Rot. Bonds4

About N-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

N-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 32744095) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is N-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID32744095
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC NameN-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)Nc2ccc(C(C)(C)C#N)cc2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O2/c1-14-11-19(31)20(29-30(14)18-6-4-5-16(12-18)23(24,25)26)21(32)28-17-9-7-15(8-10-17)22(2,3)13-27/h4-12H,1-3H3,(H,28,32)
InChIKeyIUTPYYOIIPFGRO-UHFFFAOYSA-N
XLogP4.61
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-4-oxo-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 43055975
N-(4-acetamido-3-methylphenyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 46550488
6-methyl-N-(4-methyl-3-sulfamoylphenyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27163255
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
N-(2-fluorophenyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27825520
N-(2-chlorophenyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27824744
6-methyl-4-oxo-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 37055018
N-(5-chloro-2-hydroxyphenyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55436427
6-methyl-4-oxo-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 8900552
cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 7613597
6-methyl-4-oxo-N-[2-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27298636
N-(3-hydroxypropyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78821543

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of N-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 32744095) is N-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for N-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)Nc2ccc(C(C)(C)C#N)cc2)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is IUTPYYOIIPFGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c1-14-11-19(31)20(29-30(14)18-6-4-5-16(12-18)23(24,25)26)21(32)28-17-9-7-15(8-10-17)22(2,3)13-27/h4-12H,1-3H3,(H,28,32).
What are the key properties of N-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
N-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 440.43 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 32744095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).