4-chloro-5-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4-difluorophenyl)pyridazin-3-one

C20H19ClF2N6O — CID 133448732

IUPAC4-chloro-5-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4-difluorophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCC(c3nncn3C3CC3)CC2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C20H19ClF2N6O/c21-18-17(10-25-29(20(18)30)16-4-1-13(22)9-15(16)23)27-7-5-12(6-8-27)19-26-24-11-28(19)14-2-3-14/h1,4,9-12,14H,2-3,5-8H2
InChIKeyQVNSFIQENGDOPU-UHFFFAOYSA-N
MW432.86 g/mol
LogP3.47
Rot. Bonds4

About 4-chloro-5-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4-difluorophenyl)pyridazin-3-one

4-chloro-5-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4-difluorophenyl)pyridazin-3-one (PubChem CID 133448732) has the molecular formula C20H19ClF2N6O and a molecular weight of 432.86 g/mol. Its IUPAC name is 4-chloro-5-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4-difluorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4-difluorophenyl)pyridazin-3-one
PubChem CID133448732
Molecular FormulaC20H19ClF2N6O
Molecular Weight432.86 g/mol
Exact Mass432.13
IUPAC Name4-chloro-5-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4-difluorophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCC(c3nncn3C3CC3)CC2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C20H19ClF2N6O/c21-18-17(10-25-29(20(18)30)16-4-1-13(22)9-15(16)23)27-7-5-12(6-8-27)19-26-24-11-28(19)14-2-3-14/h1,4,9-12,14H,2-3,5-8H2
InChIKeyQVNSFIQENGDOPU-UHFFFAOYSA-N
XLogP3.47
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4-difluorophenyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4-difluorophenyl)pyridazin-3-one (CID 133448732) is 4-chloro-5-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4-difluorophenyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4-difluorophenyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4-difluorophenyl)pyridazin-3-one is O=c1c(Cl)c(N2CCC(c3nncn3C3CC3)CC2)cnn1-c1ccc(F)cc1F.
What is the InChIKey of 4-chloro-5-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4-difluorophenyl)pyridazin-3-one?
The InChIKey is QVNSFIQENGDOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N6O/c21-18-17(10-25-29(20(18)30)16-4-1-13(22)9-15(16)23)27-7-5-12(6-8-27)19-26-24-11-28(19)14-2-3-14/h1,4,9-12,14H,2-3,5-8H2.
What are the key properties of 4-chloro-5-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4-difluorophenyl)pyridazin-3-one?
4-chloro-5-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4-difluorophenyl)pyridazin-3-one has a molecular weight of 432.86 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4-difluorophenyl)pyridazin-3-one is sourced from PubChem (CID 133448732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).