2-(2,2-difluoroethyl)-5-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperazin-1-yl]pyridazin-3-one

C17H22F2N6O — CID 172881625

IUPAC2-(2,2-difluoroethyl)-5-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperazin-1-yl]pyridazin-3-one
SMILESO=c1cc(N2CCN(Cc3n[nH]c4c3CCC4)CC2)cnn1CC(F)F
InChIInChI=1S/C17H22F2N6O/c18-16(19)11-25-17(26)8-12(9-20-25)24-6-4-23(5-7-24)10-15-13-2-1-3-14(13)21-22-15/h8-9,16H,1-7,10-11H2,(H,21,22)
InChIKeyDLMNDARPDVGUGJ-UHFFFAOYSA-N
MW364.40 g/mol
LogP1.04
Rot. Bonds5

About 2-(2,2-difluoroethyl)-5-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperazin-1-yl]pyridazin-3-one

2-(2,2-difluoroethyl)-5-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperazin-1-yl]pyridazin-3-one (PubChem CID 172881625) has the molecular formula C17H22F2N6O and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-5-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-5-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperazin-1-yl]pyridazin-3-one
PubChem CID172881625
Molecular FormulaC17H22F2N6O
Molecular Weight364.40 g/mol
Exact Mass364.18
IUPAC Name2-(2,2-difluoroethyl)-5-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperazin-1-yl]pyridazin-3-one
SMILESO=c1cc(N2CCN(Cc3n[nH]c4c3CCC4)CC2)cnn1CC(F)F
InChIInChI=1S/C17H22F2N6O/c18-16(19)11-25-17(26)8-12(9-20-25)24-6-4-23(5-7-24)10-15-13-2-1-3-14(13)21-22-15/h8-9,16H,1-7,10-11H2,(H,21,22)
InChIKeyDLMNDARPDVGUGJ-UHFFFAOYSA-N
XLogP1.04
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-5-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-(2,2-difluoroethyl)-5-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperazin-1-yl]pyridazin-3-one (CID 172881625) is 2-(2,2-difluoroethyl)-5-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(2,2-difluoroethyl)-5-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(2,2-difluoroethyl)-5-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperazin-1-yl]pyridazin-3-one is O=c1cc(N2CCN(Cc3n[nH]c4c3CCC4)CC2)cnn1CC(F)F.
What is the InChIKey of 2-(2,2-difluoroethyl)-5-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is DLMNDARPDVGUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N6O/c18-16(19)11-25-17(26)8-12(9-20-25)24-6-4-23(5-7-24)10-15-13-2-1-3-14(13)21-22-15/h8-9,16H,1-7,10-11H2,(H,21,22).
What are the key properties of 2-(2,2-difluoroethyl)-5-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperazin-1-yl]pyridazin-3-one?
2-(2,2-difluoroethyl)-5-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 364.40 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-5-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 172881625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).