4-chloro-5-[(4-hydroxycyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C12H15ClF3N3O2 — CID 104966727

IUPAC4-chloro-5-[(4-hydroxycyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC2CCC(O)CC2)cnn1CC(F)(F)F
InChIInChI=1S/C12H15ClF3N3O2/c13-10-9(18-7-1-3-8(20)4-2-7)5-17-19(11(10)21)6-12(14,15)16/h5,7-8,18,20H,1-4,6H2
InChIKeyVOQFGFMTOVVSMF-UHFFFAOYSA-N
MW325.72 g/mol
LogP2.17
Rot. Bonds3

About 4-chloro-5-[(4-hydroxycyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-[(4-hydroxycyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 104966727) has the molecular formula C12H15ClF3N3O2 and a molecular weight of 325.72 g/mol. Its IUPAC name is 4-chloro-5-[(4-hydroxycyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(4-hydroxycyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID104966727
Molecular FormulaC12H15ClF3N3O2
Molecular Weight325.72 g/mol
Exact Mass325.08
IUPAC Name4-chloro-5-[(4-hydroxycyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC2CCC(O)CC2)cnn1CC(F)(F)F
InChIInChI=1S/C12H15ClF3N3O2/c13-10-9(18-7-1-3-8(20)4-2-7)5-17-19(11(10)21)6-12(14,15)16/h5,7-8,18,20H,1-4,6H2
InChIKeyVOQFGFMTOVVSMF-UHFFFAOYSA-N
XLogP2.17
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.72
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-(cyclobutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114437020
4-chloro-5-(thiolan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 103063561
4-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114630270
4-chloro-5-(2-cyclopropylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114439470
4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432918
4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114431183
4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114439421
4-chloro-5-(thiolan-2-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114440390
4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114439735
4-chloro-2-ethyl-5-[(4-ethylcyclohexyl)amino]pyridazin-3-one
CID 114435432
4-chloro-5-(2-chloroprop-2-enylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114441931
3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethylpropanamide
CID 114441611

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(4-hydroxycyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(4-hydroxycyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 104966727) is 4-chloro-5-[(4-hydroxycyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(4-hydroxycyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(4-hydroxycyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is O=c1c(Cl)c(NC2CCC(O)CC2)cnn1CC(F)(F)F.
What is the InChIKey of 4-chloro-5-[(4-hydroxycyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is VOQFGFMTOVVSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3O2/c13-10-9(18-7-1-3-8(20)4-2-7)5-17-19(11(10)21)6-12(14,15)16/h5,7-8,18,20H,1-4,6H2.
What are the key properties of 4-chloro-5-[(4-hydroxycyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-[(4-hydroxycyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 325.72 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(4-hydroxycyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 104966727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).