2-(3,5-difluorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one

C19H22F2N4O3 — CID 118350911

IUPAC2-(3,5-difluorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one
SMILESO=c1c(OCC2(CO)CC2)c(N2CCNCC2)cnn1-c1cc(F)cc(F)c1
InChIInChI=1S/C19H22F2N4O3/c20-13-7-14(21)9-15(8-13)25-18(27)17(28-12-19(11-26)1-2-19)16(10-23-25)24-5-3-22-4-6-24/h7-10,22,26H,1-6,11-12H2
InChIKeyCJYHRYCDJIUIHT-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.07
Rot. Bonds6

About 2-(3,5-difluorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one

2-(3,5-difluorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one (PubChem CID 118350911) has the molecular formula C19H22F2N4O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one
PubChem CID118350911
Molecular FormulaC19H22F2N4O3
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name2-(3,5-difluorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one
SMILESO=c1c(OCC2(CO)CC2)c(N2CCNCC2)cnn1-c1cc(F)cc(F)c1
InChIInChI=1S/C19H22F2N4O3/c20-13-7-14(21)9-15(8-13)25-18(27)17(28-12-19(11-26)1-2-19)16(10-23-25)24-5-3-22-4-6-24/h7-10,22,26H,1-6,11-12H2
InChIKeyCJYHRYCDJIUIHT-UHFFFAOYSA-N
XLogP1.07
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one?
The IUPAC name of 2-(3,5-difluorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one (CID 118350911) is 2-(3,5-difluorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one.
What is the SMILES notation for 2-(3,5-difluorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one?
The canonical SMILES for 2-(3,5-difluorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one is O=c1c(OCC2(CO)CC2)c(N2CCNCC2)cnn1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one?
The InChIKey is CJYHRYCDJIUIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O3/c20-13-7-14(21)9-15(8-13)25-18(27)17(28-12-19(11-26)1-2-19)16(10-23-25)24-5-3-22-4-6-24/h7-10,22,26H,1-6,11-12H2.
What are the key properties of 2-(3,5-difluorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one?
2-(3,5-difluorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one has a molecular weight of 392.41 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one is sourced from PubChem (CID 118350911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).