4-chloro-5-[1-(2H-tetrazol-5-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C9H9ClF3N7O — CID 114436419

IUPAC4-chloro-5-[1-(2H-tetrazol-5-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(Nc1cnn(CC(F)(F)F)c(=O)c1Cl)c1nn[nH]n1
InChIInChI=1S/C9H9ClF3N7O/c1-4(7-16-18-19-17-7)15-5-2-14-20(3-9(11,12)13)8(21)6(5)10/h2,4,15H,3H2,1H3,(H,16,17,18,19)
InChIKeyIOXOSZLFZUUKKJ-UHFFFAOYSA-N
MW323.67 g/mol
LogP1.15
Rot. Bonds4

About 4-chloro-5-[1-(2H-tetrazol-5-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-[1-(2H-tetrazol-5-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114436419) has the molecular formula C9H9ClF3N7O and a molecular weight of 323.67 g/mol. Its IUPAC name is 4-chloro-5-[1-(2H-tetrazol-5-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[1-(2H-tetrazol-5-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114436419
Molecular FormulaC9H9ClF3N7O
Molecular Weight323.67 g/mol
Exact Mass323.05
IUPAC Name4-chloro-5-[1-(2H-tetrazol-5-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(Nc1cnn(CC(F)(F)F)c(=O)c1Cl)c1nn[nH]n1
InChIInChI=1S/C9H9ClF3N7O/c1-4(7-16-18-19-17-7)15-5-2-14-20(3-9(11,12)13)8(21)6(5)10/h2,4,15H,3H2,1H3,(H,16,17,18,19)
InChIKeyIOXOSZLFZUUKKJ-UHFFFAOYSA-N
XLogP1.15
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.67
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-2-propyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one
CID 114436433
4-chloro-2-prop-2-enyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one
CID 114436426
4-chloro-5-(pentan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114431618
4-chloro-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114433374
4-chloro-5-(1-methylsulfanylpropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442151
5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114445709
4-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114986012
4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114439421
5-(1-aminobutan-2-ylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114445661
4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432239
4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438629
4-bromo-2-propyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one
CID 114436429

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[1-(2H-tetrazol-5-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[1-(2H-tetrazol-5-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114436419) is 4-chloro-5-[1-(2H-tetrazol-5-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[1-(2H-tetrazol-5-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[1-(2H-tetrazol-5-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC(Nc1cnn(CC(F)(F)F)c(=O)c1Cl)c1nn[nH]n1.
What is the InChIKey of 4-chloro-5-[1-(2H-tetrazol-5-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is IOXOSZLFZUUKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N7O/c1-4(7-16-18-19-17-7)15-5-2-14-20(3-9(11,12)13)8(21)6(5)10/h2,4,15H,3H2,1H3,(H,16,17,18,19).
What are the key properties of 4-chloro-5-[1-(2H-tetrazol-5-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-[1-(2H-tetrazol-5-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 323.67 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[1-(2H-tetrazol-5-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114436419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).