3-(butan-2-ylamino)-1-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyridin-2-one

C14H17F3N4O — CID 139390380

IUPAC3-(butan-2-ylamino)-1-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyridin-2-one
SMILESCCC(C)Nc1cc(C(F)(F)F)cn(-c2cnn(C)c2)c1=O
InChIInChI=1S/C14H17F3N4O/c1-4-9(2)19-12-5-10(14(15,16)17)7-21(13(12)22)11-6-18-20(3)8-11/h5-9,19H,4H2,1-3H3
InChIKeyGPURVNOEPSQWOQ-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.80
Rot. Bonds4

About 3-(butan-2-ylamino)-1-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyridin-2-one

3-(butan-2-ylamino)-1-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 139390380) has the molecular formula C14H17F3N4O and a molecular weight of 314.31 g/mol. Its IUPAC name is 3-(butan-2-ylamino)-1-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-(butan-2-ylamino)-1-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID139390380
Molecular FormulaC14H17F3N4O
Molecular Weight314.31 g/mol
Exact Mass314.14
IUPAC Name3-(butan-2-ylamino)-1-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyridin-2-one
SMILESCCC(C)Nc1cc(C(F)(F)F)cn(-c2cnn(C)c2)c1=O
InChIInChI=1S/C14H17F3N4O/c1-4-9(2)19-12-5-10(14(15,16)17)7-21(13(12)22)11-6-18-20(3)8-11/h5-9,19H,4H2,1-3H3
InChIKeyGPURVNOEPSQWOQ-UHFFFAOYSA-N
XLogP2.80
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylamino)-1-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-(butan-2-ylamino)-1-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyridin-2-one (CID 139390380) is 3-(butan-2-ylamino)-1-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-(butan-2-ylamino)-1-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-(butan-2-ylamino)-1-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyridin-2-one is CCC(C)Nc1cc(C(F)(F)F)cn(-c2cnn(C)c2)c1=O.
What is the InChIKey of 3-(butan-2-ylamino)-1-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is GPURVNOEPSQWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O/c1-4-9(2)19-12-5-10(14(15,16)17)7-21(13(12)22)11-6-18-20(3)8-11/h5-9,19H,4H2,1-3H3.
What are the key properties of 3-(butan-2-ylamino)-1-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyridin-2-one?
3-(butan-2-ylamino)-1-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 314.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylamino)-1-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 139390380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).