4-chloro-5-[[(2R)-1-hydroxybutan-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

C15H15ClF3N3O2 — CID 133434647

IUPAC4-chloro-5-[[(2R)-1-hydroxybutan-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCC[C@H](CO)Nc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl
InChIInChI=1S/C15H15ClF3N3O2/c1-2-10(8-23)21-12-7-20-22(14(24)13(12)16)11-5-3-4-9(6-11)15(17,18)19/h3-7,10,21,23H,2,8H2,1H3/t10-/m1/s1
InChIKeySITJEUCJCZSXPS-SNVBAGLBSA-N
MW361.75 g/mol
LogP3.09
Rot. Bonds5

About 4-chloro-5-[[(2R)-1-hydroxybutan-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

4-chloro-5-[[(2R)-1-hydroxybutan-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 133434647) has the molecular formula C15H15ClF3N3O2 and a molecular weight of 361.75 g/mol. Its IUPAC name is 4-chloro-5-[[(2R)-1-hydroxybutan-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(2R)-1-hydroxybutan-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID133434647
Molecular FormulaC15H15ClF3N3O2
Molecular Weight361.75 g/mol
Exact Mass361.08
IUPAC Name4-chloro-5-[[(2R)-1-hydroxybutan-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCC[C@H](CO)Nc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl
InChIInChI=1S/C15H15ClF3N3O2/c1-2-10(8-23)21-12-7-20-22(14(24)13(12)16)11-5-3-4-9(6-11)15(17,18)19/h3-7,10,21,23H,2,8H2,1H3/t10-/m1/s1
InChIKeySITJEUCJCZSXPS-SNVBAGLBSA-N
XLogP3.09
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.75
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(2R)-1-hydroxybutan-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(2R)-1-hydroxybutan-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (CID 133434647) is 4-chloro-5-[[(2R)-1-hydroxybutan-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(2R)-1-hydroxybutan-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(2R)-1-hydroxybutan-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is CC[C@H](CO)Nc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[[(2R)-1-hydroxybutan-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is SITJEUCJCZSXPS-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H15ClF3N3O2/c1-2-10(8-23)21-12-7-20-22(14(24)13(12)16)11-5-3-4-9(6-11)15(17,18)19/h3-7,10,21,23H,2,8H2,1H3/t10-/m1/s1.
What are the key properties of 4-chloro-5-[[(2R)-1-hydroxybutan-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
4-chloro-5-[[(2R)-1-hydroxybutan-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 361.75 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(2R)-1-hydroxybutan-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 133434647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).