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

C19H16ClF4N5O2 — CID 138472199

IUPAC5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
SMILESC[C@H](c1ccc(F)cc1C(F)(F)F)n1[nH]c(=O)c2c1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIInChI=1S/C19H16ClF4N5O2/c1-9(11-3-2-10(21)6-13(11)19(22,23)24)29-14-4-5-28(8-12(14)17(30)27-29)15-7-25-26-18(31)16(15)20/h2-3,6-7,9H,4-5,8H2,1H3,(H,26,31)(H,27,30)/t9-/m1/s1
InChIKeyNHJIRJUCNKTPDA-SECBINFHSA-N
MW457.82 g/mol
LogP3.24
Rot. Bonds3

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

5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one (PubChem CID 138472199) has the molecular formula C19H16ClF4N5O2 and a molecular weight of 457.82 g/mol. Its IUPAC name is 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

Compound Name5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
PubChem CID138472199
Molecular FormulaC19H16ClF4N5O2
Molecular Weight457.82 g/mol
Exact Mass457.09
IUPAC Name5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
SMILESC[C@H](c1ccc(F)cc1C(F)(F)F)n1[nH]c(=O)c2c1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIInChI=1S/C19H16ClF4N5O2/c1-9(11-3-2-10(21)6-13(11)19(22,23)24)29-14-4-5-28(8-12(14)17(30)27-29)15-7-25-26-18(31)16(15)20/h2-3,6-7,9H,4-5,8H2,1H3,(H,26,31)(H,27,30)/t9-/m1/s1
InChIKeyNHJIRJUCNKTPDA-SECBINFHSA-N
XLogP3.24
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.82
LogP ≤ 53.24
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-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-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-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one (CID 138472199) is 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-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-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-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-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one is C[C@H](c1ccc(F)cc1C(F)(F)F)n1[nH]c(=O)c2c1CCN(c1cn[nH]c(=O)c1Cl)C2.
What is the InChIKey of 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The InChIKey is NHJIRJUCNKTPDA-SECBINFHSA-N. The full InChI is InChI=1S/C19H16ClF4N5O2/c1-9(11-3-2-10(21)6-13(11)19(22,23)24)29-14-4-5-28(8-12(14)17(30)27-29)15-7-25-26-18(31)16(15)20/h2-3,6-7,9H,4-5,8H2,1H3,(H,26,31)(H,27,30)/t9-/m1/s1.
What are the key properties of 5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one has a molecular weight of 457.82 g/mol, XLogP of 3.24, 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-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 138472199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).