1-(6-methoxypyridazin-3-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H17F3N6O2S — CID 31533759

IUPAC1-(6-methoxypyridazin-3-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)Nc3ccc(SCc4cccnc4)cc3)c2C(F)(F)F)nn1
InChIInChI=1S/C22H17F3N6O2S/c1-33-19-9-8-18(29-30-19)31-20(22(23,24)25)17(12-27-31)21(32)28-15-4-6-16(7-5-15)34-13-14-3-2-10-26-11-14/h2-12H,13H2,1H3,(H,28,32)
InChIKeyDNHDKWLTNUBESU-UHFFFAOYSA-N
MW486.48 g/mol
LogP4.63
Rot. Bonds7

About 1-(6-methoxypyridazin-3-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(6-methoxypyridazin-3-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 31533759) has the molecular formula C22H17F3N6O2S and a molecular weight of 486.48 g/mol. Its IUPAC name is 1-(6-methoxypyridazin-3-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(6-methoxypyridazin-3-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID31533759
Molecular FormulaC22H17F3N6O2S
Molecular Weight486.48 g/mol
Exact Mass486.11
IUPAC Name1-(6-methoxypyridazin-3-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)Nc3ccc(SCc4cccnc4)cc3)c2C(F)(F)F)nn1
InChIInChI=1S/C22H17F3N6O2S/c1-33-19-9-8-18(29-30-19)31-20(22(23,24)25)17(12-27-31)21(32)28-15-4-6-16(7-5-15)34-13-14-3-2-10-26-11-14/h2-12H,13H2,1H3,(H,28,32)
InChIKeyDNHDKWLTNUBESU-UHFFFAOYSA-N
XLogP4.63
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxypyridazin-3-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(6-methoxypyridazin-3-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 31533759) is 1-(6-methoxypyridazin-3-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(6-methoxypyridazin-3-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(6-methoxypyridazin-3-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(-n2ncc(C(=O)Nc3ccc(SCc4cccnc4)cc3)c2C(F)(F)F)nn1.
What is the InChIKey of 1-(6-methoxypyridazin-3-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is DNHDKWLTNUBESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2S/c1-33-19-9-8-18(29-30-19)31-20(22(23,24)25)17(12-27-31)21(32)28-15-4-6-16(7-5-15)34-13-14-3-2-10-26-11-14/h2-12H,13H2,1H3,(H,28,32).
What are the key properties of 1-(6-methoxypyridazin-3-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(6-methoxypyridazin-3-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 486.48 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxypyridazin-3-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 31533759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).