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

C10H14ClF3N4O2 — CID 114445574

IUPAC5-[(2-amino-3-hydroxybutyl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(O)C(N)CNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C10H14ClF3N4O2/c1-5(19)6(15)2-16-7-3-17-18(4-10(12,13)14)9(20)8(7)11/h3,5-6,16,19H,2,4,15H2,1H3
InChIKeyYNWMSMKCVRCLLX-UHFFFAOYSA-N
MW314.70 g/mol
LogP0.58
Rot. Bonds5

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

5-[(2-amino-3-hydroxybutyl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114445574) has the molecular formula C10H14ClF3N4O2 and a molecular weight of 314.70 g/mol. Its IUPAC name is 5-[(2-amino-3-hydroxybutyl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[(2-amino-3-hydroxybutyl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114445574
Molecular FormulaC10H14ClF3N4O2
Molecular Weight314.70 g/mol
Exact Mass314.08
IUPAC Name5-[(2-amino-3-hydroxybutyl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(O)C(N)CNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C10H14ClF3N4O2/c1-5(19)6(15)2-16-7-3-17-18(4-10(12,13)14)9(20)8(7)11/h3,5-6,16,19H,2,4,15H2,1H3
InChIKeyYNWMSMKCVRCLLX-UHFFFAOYSA-N
XLogP0.58
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.70
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-(2-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442020
4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114447244
5-[(2-amino-3-hydroxybutyl)amino]-4-chloro-2-methylpyridazin-3-one
CID 114445572
4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432239
4-chloro-5-(prop-2-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114436888
4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114441809
4-chloro-5-(2-chloroprop-2-enylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114441931
5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114445709
4-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114986012
2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N,N-dimethylacetamide
CID 114433018
4-chloro-2-ethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridazin-3-one
CID 114093724
2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate
CID 114441267

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-3-hydroxybutyl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-[(2-amino-3-hydroxybutyl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114445574) is 5-[(2-amino-3-hydroxybutyl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-[(2-amino-3-hydroxybutyl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-[(2-amino-3-hydroxybutyl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC(O)C(N)CNc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 5-[(2-amino-3-hydroxybutyl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is YNWMSMKCVRCLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClF3N4O2/c1-5(19)6(15)2-16-7-3-17-18(4-10(12,13)14)9(20)8(7)11/h3,5-6,16,19H,2,4,15H2,1H3.
What are the key properties of 5-[(2-amino-3-hydroxybutyl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-[(2-amino-3-hydroxybutyl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 314.70 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-3-hydroxybutyl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114445574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).