4,5-dichloro-2-[(3S,5S)-3,5-difluoropiperidin-4-yl]pyridazin-3-one

C9H9Cl2F2N3O — CID 168964148

IUPAC4,5-dichloro-2-[(3S,5S)-3,5-difluoropiperidin-4-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1C1[C@@H](F)CNC[C@@H]1F
InChIInChI=1S/C9H9Cl2F2N3O/c10-4-1-15-16(9(17)7(4)11)8-5(12)2-14-3-6(8)13/h1,5-6,8,14H,2-3H2/t5-,6-/m0/s1
InChIKeyROKYLDYGWXYOHH-WDSKDSINSA-N
MW284.09 g/mol
LogP1.37
Rot. Bonds1

About 4,5-dichloro-2-[(3S,5S)-3,5-difluoropiperidin-4-yl]pyridazin-3-one

4,5-dichloro-2-[(3S,5S)-3,5-difluoropiperidin-4-yl]pyridazin-3-one (PubChem CID 168964148) has the molecular formula C9H9Cl2F2N3O and a molecular weight of 284.09 g/mol. Its IUPAC name is 4,5-dichloro-2-[(3S,5S)-3,5-difluoropiperidin-4-yl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[(3S,5S)-3,5-difluoropiperidin-4-yl]pyridazin-3-one
PubChem CID168964148
Molecular FormulaC9H9Cl2F2N3O
Molecular Weight284.09 g/mol
Exact Mass283.01
IUPAC Name4,5-dichloro-2-[(3S,5S)-3,5-difluoropiperidin-4-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1C1[C@@H](F)CNC[C@@H]1F
InChIInChI=1S/C9H9Cl2F2N3O/c10-4-1-15-16(9(17)7(4)11)8-5(12)2-14-3-6(8)13/h1,5-6,8,14H,2-3H2/t5-,6-/m0/s1
InChIKeyROKYLDYGWXYOHH-WDSKDSINSA-N
XLogP1.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.09
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dichloro-2-[(3R,4R)-3-fluoropiperidin-4-yl]pyridazin-3-one
CID 168963805
4,5-dichloro-2-[(4R)-3-fluoropiperidin-4-yl]pyridazin-3-one
CID 168964059
(3S,5S)-4-(4,5-dichloro-6-oxopyridazin-1-yl)-3,5-difluoropiperidine-1-carboxylic acid
CID 169761885
4,5-Dichloro-2-(3-fluoropiperidin-4-yl)pyridazin-3-one
CID 169761895
(3S,5R)-4-(4,5-dichloro-6-oxopyridazin-1-yl)-3,5-difluoropiperidine-1-carboxylic acid
CID 169762153
4,5-dichloro-2-[(3S,4R)-3-fluoropiperidin-4-yl]pyridazin-3-one
CID 170109431
5-[(3R)-3-aminopiperidin-1-yl]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 102986021
4-Chloro-5-[(2-methylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106996012
4-Chloro-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114431179
4-Chloro-5-(cyclopentylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114431579
4-Chloro-5-[(1-methylpiperidin-4-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114433138
4-Chloro-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one
CID 114440838

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[(3S,5S)-3,5-difluoropiperidin-4-yl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[(3S,5S)-3,5-difluoropiperidin-4-yl]pyridazin-3-one (CID 168964148) is 4,5-dichloro-2-[(3S,5S)-3,5-difluoropiperidin-4-yl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[(3S,5S)-3,5-difluoropiperidin-4-yl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[(3S,5S)-3,5-difluoropiperidin-4-yl]pyridazin-3-one is O=c1c(Cl)c(Cl)cnn1C1[C@@H](F)CNC[C@@H]1F.
What is the InChIKey of 4,5-dichloro-2-[(3S,5S)-3,5-difluoropiperidin-4-yl]pyridazin-3-one?
The InChIKey is ROKYLDYGWXYOHH-WDSKDSINSA-N. The full InChI is InChI=1S/C9H9Cl2F2N3O/c10-4-1-15-16(9(17)7(4)11)8-5(12)2-14-3-6(8)13/h1,5-6,8,14H,2-3H2/t5-,6-/m0/s1.
What are the key properties of 4,5-dichloro-2-[(3S,5S)-3,5-difluoropiperidin-4-yl]pyridazin-3-one?
4,5-dichloro-2-[(3S,5S)-3,5-difluoropiperidin-4-yl]pyridazin-3-one has a molecular weight of 284.09 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[(3S,5S)-3,5-difluoropiperidin-4-yl]pyridazin-3-one is sourced from PubChem (CID 168964148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).