4-chloro-5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C16H18ClF5N6O — CID 171999608

IUPAC4-chloro-5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCn1cc(CN2CCN(c3cnn(CC(F)(F)F)c(=O)c3Cl)CC2)c(C(F)F)n1
InChIInChI=1S/C16H18ClF5N6O/c1-25-7-10(13(24-25)14(18)19)8-26-2-4-27(5-3-26)11-6-23-28(9-16(20,21)22)15(29)12(11)17/h6-7,14H,2-5,8-9H2,1H3
InChIKeyXHLBLHHOUBEJIX-UHFFFAOYSA-N
MW440.80 g/mol
LogP2.45
Rot. Bonds5

About 4-chloro-5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 171999608) has the molecular formula C16H18ClF5N6O and a molecular weight of 440.80 g/mol. Its IUPAC name is 4-chloro-5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID171999608
Molecular FormulaC16H18ClF5N6O
Molecular Weight440.80 g/mol
Exact Mass440.12
IUPAC Name4-chloro-5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCn1cc(CN2CCN(c3cnn(CC(F)(F)F)c(=O)c3Cl)CC2)c(C(F)F)n1
InChIInChI=1S/C16H18ClF5N6O/c1-25-7-10(13(24-25)14(18)19)8-26-2-4-27(5-3-26)11-6-23-28(9-16(20,21)22)15(29)12(11)17/h6-7,14H,2-5,8-9H2,1H3
InChIKeyXHLBLHHOUBEJIX-UHFFFAOYSA-N
XLogP2.45
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.80
LogP ≤ 52.45
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-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 171999608) is 4-chloro-5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is Cn1cc(CN2CCN(c3cnn(CC(F)(F)F)c(=O)c3Cl)CC2)c(C(F)F)n1.
What is the InChIKey of 4-chloro-5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is XHLBLHHOUBEJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF5N6O/c1-25-7-10(13(24-25)14(18)19)8-26-2-4-27(5-3-26)11-6-23-28(9-16(20,21)22)15(29)12(11)17/h6-7,14H,2-5,8-9H2,1H3.
What are the key properties of 4-chloro-5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 440.80 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 171999608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).