1-[1-(2-methoxy-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone

C13H12F3N3O2 — CID 157185580

IUPAC1-[1-(2-methoxy-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESCOc1nccc(-n2ncc(C(C)=O)c2C(F)(F)F)c1C
InChIInChI=1S/C13H12F3N3O2/c1-7-10(4-5-17-12(7)21-3)19-11(13(14,15)16)9(6-18-19)8(2)20/h4-6H,1-3H3
InChIKeyAPBUCEOLCOXXFM-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.81
Rot. Bonds3

About 1-[1-(2-methoxy-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone

1-[1-(2-methoxy-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone (PubChem CID 157185580) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 1-[1-(2-methoxy-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-methoxy-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone
PubChem CID157185580
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name1-[1-(2-methoxy-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESCOc1nccc(-n2ncc(C(C)=O)c2C(F)(F)F)c1C
InChIInChI=1S/C13H12F3N3O2/c1-7-10(4-5-17-12(7)21-3)19-11(13(14,15)16)9(6-18-19)8(2)20/h4-6H,1-3H3
InChIKeyAPBUCEOLCOXXFM-UHFFFAOYSA-N
XLogP2.81
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(8-fluoroquinolin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 135132187
ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285563
ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285510
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285197
1-(3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175112533
N-[6-(4-acetyltriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 135132329
1-(5-chloro-6-methoxy-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 176658898
1-(5-methoxy-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 166545510
N-(1,3-benzothiazol-5-yl)-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 175432610
N-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 140879746
1-furo[3,2-b]pyridin-7-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid;1-(2-methylfuro[3,2-b]pyridin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 160517293
ethyl 1-[1-(2,5-dimethylpyrrol-1-yl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610435

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxy-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-(2-methoxy-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone (CID 157185580) is 1-[1-(2-methoxy-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(2-methoxy-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(2-methoxy-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone is COc1nccc(-n2ncc(C(C)=O)c2C(F)(F)F)c1C.
What is the InChIKey of 1-[1-(2-methoxy-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone?
The InChIKey is APBUCEOLCOXXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-7-10(4-5-17-12(7)21-3)19-11(13(14,15)16)9(6-18-19)8(2)20/h4-6H,1-3H3.
What are the key properties of 1-[1-(2-methoxy-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone?
1-[1-(2-methoxy-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone has a molecular weight of 299.25 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxy-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 157185580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).