1-[5-(butan-2-ylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone

C16H19F3N4O3S — CID 22499538

IUPAC1-[5-(butan-2-ylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESCCC(C)Nc1c(C(C)=O)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C16H19F3N4O3S/c1-5-9(2)21-15-13(10(3)24)14(16(17,18)19)22-23(15)11-6-7-12(20-8-11)27(4,25)26/h6-9,21H,5H2,1-4H3
InChIKeyONNNJQVUVFQXGL-UHFFFAOYSA-N
MW404.41 g/mol
LogP3.10
Rot. Bonds6

About 1-[5-(butan-2-ylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone

1-[5-(butan-2-ylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone (PubChem CID 22499538) has the molecular formula C16H19F3N4O3S and a molecular weight of 404.41 g/mol. Its IUPAC name is 1-[5-(butan-2-ylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(butan-2-ylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone
PubChem CID22499538
Molecular FormulaC16H19F3N4O3S
Molecular Weight404.41 g/mol
Exact Mass404.11
IUPAC Name1-[5-(butan-2-ylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESCCC(C)Nc1c(C(C)=O)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C16H19F3N4O3S/c1-5-9(2)21-15-13(10(3)24)14(16(17,18)19)22-23(15)11-6-7-12(20-8-11)27(4,25)26/h6-9,21H,5H2,1-4H3
InChIKeyONNNJQVUVFQXGL-UHFFFAOYSA-N
XLogP3.10
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(butan-2-ylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[5-(butan-2-ylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone (CID 22499538) is 1-[5-(butan-2-ylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(butan-2-ylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(butan-2-ylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone is CCC(C)Nc1c(C(C)=O)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)nc1.
What is the InChIKey of 1-[5-(butan-2-ylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
The InChIKey is ONNNJQVUVFQXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O3S/c1-5-9(2)21-15-13(10(3)24)14(16(17,18)19)22-23(15)11-6-7-12(20-8-11)27(4,25)26/h6-9,21H,5H2,1-4H3.
What are the key properties of 1-[5-(butan-2-ylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
1-[5-(butan-2-ylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone has a molecular weight of 404.41 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(butan-2-ylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 22499538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).