5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one

C18H15ClF3N5O2 — CID 138484272

IUPAC5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
SMILESO=c1[nH]ncc(N2CCc3c(c(=O)[nH]n3Cc3ccccc3C(F)(F)F)C2)c1Cl
InChIInChI=1S/C18H15ClF3N5O2/c19-15-14(7-23-24-17(15)29)26-6-5-13-11(9-26)16(28)25-27(13)8-10-3-1-2-4-12(10)18(20,21)22/h1-4,7H,5-6,8-9H2,(H,24,29)(H,25,28)
InChIKeySESYDOFMYVCWDK-UHFFFAOYSA-N
MW425.80 g/mol
LogP2.54
Rot. Bonds3

About 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one

5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one (PubChem CID 138484272) has the molecular formula C18H15ClF3N5O2 and a molecular weight of 425.80 g/mol. Its IUPAC name is 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

Compound Name5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
PubChem CID138484272
Molecular FormulaC18H15ClF3N5O2
Molecular Weight425.80 g/mol
Exact Mass425.09
IUPAC Name5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
SMILESO=c1[nH]ncc(N2CCc3c(c(=O)[nH]n3Cc3ccccc3C(F)(F)F)C2)c1Cl
InChIInChI=1S/C18H15ClF3N5O2/c19-15-14(7-23-24-17(15)29)26-6-5-13-11(9-26)16(28)25-27(13)8-10-3-1-2-4-12(10)18(20,21)22/h1-4,7H,5-6,8-9H2,(H,24,29)(H,25,28)
InChIKeySESYDOFMYVCWDK-UHFFFAOYSA-N
XLogP2.54
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.80
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The IUPAC name of 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one (CID 138484272) is 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one.
What is the SMILES notation for 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The canonical SMILES for 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one is O=c1[nH]ncc(N2CCc3c(c(=O)[nH]n3Cc3ccccc3C(F)(F)F)C2)c1Cl.
What is the InChIKey of 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The InChIKey is SESYDOFMYVCWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O2/c19-15-14(7-23-24-17(15)29)26-6-5-13-11(9-26)16(28)25-27(13)8-10-3-1-2-4-12(10)18(20,21)22/h1-4,7H,5-6,8-9H2,(H,24,29)(H,25,28).
What are the key properties of 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one has a molecular weight of 425.80 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 138484272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).