5-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one

C23H24ClF2N5O3 — CID 138471646

IUPAC5-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
SMILESO=c1[nH]n(Cc2ccccc2C(F)F)c2c1CN(c1cnn(C3CCCCO3)c(=O)c1Cl)CC2
InChIInChI=1S/C23H24ClF2N5O3/c24-20-18(11-27-31(23(20)33)19-7-3-4-10-34-19)29-9-8-17-16(13-29)22(32)28-30(17)12-14-5-1-2-6-15(14)21(25)26/h1-2,5-6,11,19,21H,3-4,7-10,12-13H2,(H,28,32)
InChIKeyKCRMLYLAOIZMPF-UHFFFAOYSA-N
MW491.93 g/mol
LogP3.63
Rot. Bonds5

About 5-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one

5-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one (PubChem CID 138471646) has the molecular formula C23H24ClF2N5O3 and a molecular weight of 491.93 g/mol. Its IUPAC name is 5-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

Compound Name5-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
PubChem CID138471646
Molecular FormulaC23H24ClF2N5O3
Molecular Weight491.93 g/mol
Exact Mass491.15
IUPAC Name5-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
SMILESO=c1[nH]n(Cc2ccccc2C(F)F)c2c1CN(c1cnn(C3CCCCO3)c(=O)c1Cl)CC2
InChIInChI=1S/C23H24ClF2N5O3/c24-20-18(11-27-31(23(20)33)19-7-3-4-10-34-19)29-9-8-17-16(13-29)22(32)28-30(17)12-14-5-1-2-6-15(14)21(25)26/h1-2,5-6,11,19,21H,3-4,7-10,12-13H2,(H,28,32)
InChIKeyKCRMLYLAOIZMPF-UHFFFAOYSA-N
XLogP3.63
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The IUPAC name of 5-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one (CID 138471646) is 5-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one.
What is the SMILES notation for 5-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The canonical SMILES for 5-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one is O=c1[nH]n(Cc2ccccc2C(F)F)c2c1CN(c1cnn(C3CCCCO3)c(=O)c1Cl)CC2.
What is the InChIKey of 5-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
The InChIKey is KCRMLYLAOIZMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N5O3/c24-20-18(11-27-31(23(20)33)19-7-3-4-10-34-19)29-9-8-17-16(13-29)22(32)28-30(17)12-14-5-1-2-6-15(14)21(25)26/h1-2,5-6,11,19,21H,3-4,7-10,12-13H2,(H,28,32).
What are the key properties of 5-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one?
5-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one has a molecular weight of 491.93 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-1-(oxan-2-yl)-6-oxopyridazin-4-yl]-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 138471646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).