5-chloro-4-[1-[1-[4-fluoro-5-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one

C19H19ClF4N6O — CID 162572640

IUPAC5-chloro-4-[1-[1-[4-fluoro-5-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
SMILESCC1CC(C(C)n2nnc3c2CCN(c2cn[nH]c(=O)c2Cl)C3)=C(C(F)(F)F)C=C1F
InChIInChI=1S/C19H19ClF4N6O/c1-9-5-11(12(6-13(9)21)19(22,23)24)10(2)30-15-3-4-29(8-14(15)26-28-30)16-7-25-27-18(31)17(16)20/h6-7,9-10H,3-5,8H2,1-2H3,(H,27,31)
InChIKeyKTEYPLIXTZUDHE-UHFFFAOYSA-N
MW458.85 g/mol
LogP3.89
Rot. Bonds3

About 5-chloro-4-[1-[1-[4-fluoro-5-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one

5-chloro-4-[1-[1-[4-fluoro-5-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one (PubChem CID 162572640) has the molecular formula C19H19ClF4N6O and a molecular weight of 458.85 g/mol. Its IUPAC name is 5-chloro-4-[1-[1-[4-fluoro-5-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[1-[1-[4-fluoro-5-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
PubChem CID162572640
Molecular FormulaC19H19ClF4N6O
Molecular Weight458.85 g/mol
Exact Mass458.12
IUPAC Name5-chloro-4-[1-[1-[4-fluoro-5-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
SMILESCC1CC(C(C)n2nnc3c2CCN(c2cn[nH]c(=O)c2Cl)C3)=C(C(F)(F)F)C=C1F
InChIInChI=1S/C19H19ClF4N6O/c1-9-5-11(12(6-13(9)21)19(22,23)24)10(2)30-15-3-4-29(8-14(15)26-28-30)16-7-25-27-18(31)17(16)20/h6-7,9-10H,3-5,8H2,1-2H3,(H,27,31)
InChIKeyKTEYPLIXTZUDHE-UHFFFAOYSA-N
XLogP3.89
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.85
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
CID 138471903
5-chloro-4-[1-[(1R)-1-[2-(difluoromethyl)-4-fluorophenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
CID 138471784
6-oxo-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile
CID 138471989
5-chloro-4-(1-ethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-1H-pyridazin-6-one
CID 163651326
5-chloro-4-[1-[[2-(methoxymethyl)phenyl]methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
CID 168818874
5-chloro-4-[1-[[2-(methoxymethyl)-3-pyridinyl]methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
CID 168818831
5-chloro-4-[1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one;ethene
CID 142547065
5-chloro-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-1H-pyridazin-6-one
CID 138484365
5-chloro-4-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138471944
5-chloro-4-[4-(5-fluoropyrimidin-4-yl)piperazin-1-yl]-1H-pyridazin-6-one
CID 175651599
5-chloro-4-[1-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
CID 138471781
5-chloro-4-[1-[(1R)-1-(5-fluoro-3-pyridinyl)propyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
CID 138472099

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[1-[1-[4-fluoro-5-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[1-[1-[4-fluoro-5-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one (CID 162572640) is 5-chloro-4-[1-[1-[4-fluoro-5-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[1-[1-[4-fluoro-5-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[1-[1-[4-fluoro-5-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one is CC1CC(C(C)n2nnc3c2CCN(c2cn[nH]c(=O)c2Cl)C3)=C(C(F)(F)F)C=C1F.
What is the InChIKey of 5-chloro-4-[1-[1-[4-fluoro-5-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one?
The InChIKey is KTEYPLIXTZUDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF4N6O/c1-9-5-11(12(6-13(9)21)19(22,23)24)10(2)30-15-3-4-29(8-14(15)26-28-30)16-7-25-27-18(31)17(16)20/h6-7,9-10H,3-5,8H2,1-2H3,(H,27,31).
What are the key properties of 5-chloro-4-[1-[1-[4-fluoro-5-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one?
5-chloro-4-[1-[1-[4-fluoro-5-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one has a molecular weight of 458.85 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[1-[1-[4-fluoro-5-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 162572640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).