4-chloro-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one

C8H10ClF2N3O2 — CID 103731264

IUPAC4-chloro-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCC(O)C(F)F)c(Cl)c1=O
InChIInChI=1S/C8H10ClF2N3O2/c1-14-8(16)6(9)4(2-13-14)12-3-5(15)7(10)11/h2,5,7,12,15H,3H2,1H3
InChIKeyILSXJVOIDWOXNJ-UHFFFAOYSA-N
MW253.64 g/mol
LogP0.47
Rot. Bonds4

About 4-chloro-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one

4-chloro-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one (PubChem CID 103731264) has the molecular formula C8H10ClF2N3O2 and a molecular weight of 253.64 g/mol. Its IUPAC name is 4-chloro-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one
PubChem CID103731264
Molecular FormulaC8H10ClF2N3O2
Molecular Weight253.64 g/mol
Exact Mass253.04
IUPAC Name4-chloro-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCC(O)C(F)F)c(Cl)c1=O
InChIInChI=1S/C8H10ClF2N3O2/c1-14-8(16)6(9)4(2-13-14)12-3-5(15)7(10)11/h2,5,7,12,15H,3H2,1H3
InChIKeyILSXJVOIDWOXNJ-UHFFFAOYSA-N
XLogP0.47
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.64
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-Chloro-2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 36250548
4-Chloro-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 102698960
4-Chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one
CID 103081449
4-Chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 103081526
4-Bromo-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one
CID 103731267
4-Chloro-2-(2-methoxyethyl)-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one
CID 104854507
4-Chloro-2-methyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one
CID 104854560
4-Chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one
CID 104858428
4-Chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 104858548
4-Chloro-2-propan-2-yl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105646817
4-Chloro-2-[2-(dimethylamino)ethyl]-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105646819
4-Bromo-2-propan-2-yl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 105646820

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one (CID 103731264) is 4-chloro-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one is Cn1ncc(NCC(O)C(F)F)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one?
The InChIKey is ILSXJVOIDWOXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF2N3O2/c1-14-8(16)6(9)4(2-13-14)12-3-5(15)7(10)11/h2,5,7,12,15H,3H2,1H3.
What are the key properties of 4-chloro-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one?
4-chloro-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one has a molecular weight of 253.64 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 103731264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).