4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C9H11ClF3N3O3 — CID 114439421

IUPAC4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC(CO)CO)cnn1CC(F)(F)F
InChIInChI=1S/C9H11ClF3N3O3/c10-7-6(15-5(2-17)3-18)1-14-16(8(7)19)4-9(11,12)13/h1,5,15,17-18H,2-4H2
InChIKeyNZAZLQYLDYDWFV-UHFFFAOYSA-N
MW301.65 g/mol
LogP0.22
Rot. Bonds5

About 4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114439421) has the molecular formula C9H11ClF3N3O3 and a molecular weight of 301.65 g/mol. Its IUPAC name is 4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114439421
Molecular FormulaC9H11ClF3N3O3
Molecular Weight301.65 g/mol
Exact Mass301.04
IUPAC Name4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC(CO)CO)cnn1CC(F)(F)F
InChIInChI=1S/C9H11ClF3N3O3/c10-7-6(15-5(2-17)3-18)1-14-16(8(7)19)4-9(11,12)13/h1,5,15,17-18H,2-4H2
InChIKeyNZAZLQYLDYDWFV-UHFFFAOYSA-N
XLogP0.22
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.65
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-(pentan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114431618
4-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114986012
5-(1-aminobutan-2-ylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114445661
4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114439436
4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438629
4-chloro-5-(1-methylsulfanylpropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442151
5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114445709
4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114439437
4-chloro-5-(prop-2-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114436888
4-chloro-5-(1-hydroxybutan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114433179
4-chloro-5-(2-chloroprop-2-enylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114441931
4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432239

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114439421) is 4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is O=c1c(Cl)c(NC(CO)CO)cnn1CC(F)(F)F.
What is the InChIKey of 4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is NZAZLQYLDYDWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3O3/c10-7-6(15-5(2-17)3-18)1-14-16(8(7)19)4-9(11,12)13/h1,5,15,17-18H,2-4H2.
What are the key properties of 4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 301.65 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114439421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).