5-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C16H18F3N3O3S — CID 10045845

IUPAC5-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)Nc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O
InChIInChI=1S/C16H18F3N3O3S/c1-10(2)21-14-13(8-20-22(15(14)23)9-16(17,18)19)11-4-6-12(7-5-11)26(3,24)25/h4-8,10,21H,9H2,1-3H3
InChIKeyCSYSLXRBRFBFQZ-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.70
Rot. Bonds5

About 5-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

5-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 10045845) has the molecular formula C16H18F3N3O3S and a molecular weight of 389.40 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID10045845
Molecular FormulaC16H18F3N3O3S
Molecular Weight389.40 g/mol
Exact Mass389.10
IUPAC Name5-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)Nc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O
InChIInChI=1S/C16H18F3N3O3S/c1-10(2)21-14-13(8-20-22(15(14)23)9-16(17,18)19)11-4-6-12(7-5-11)26(3,24)25/h4-8,10,21H,9H2,1-3H3
InChIKeyCSYSLXRBRFBFQZ-UHFFFAOYSA-N
XLogP2.70
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 10045845) is 5-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC(C)Nc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is CSYSLXRBRFBFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3S/c1-10(2)21-14-13(8-20-22(15(14)23)9-16(17,18)19)11-4-6-12(7-5-11)26(3,24)25/h4-8,10,21H,9H2,1-3H3.
What are the key properties of 5-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 389.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 10045845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).