1-[5-(4,4-dimethyl-1-pyridinyl)-1,3-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone

C14H16F3N3O — CID 122484638

IUPAC1-[5-(4,4-dimethyl-1-pyridinyl)-1,3-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(C)c(N2C=CC(C)(C)C=C2)c1C(=O)C(F)(F)F
InChIInChI=1S/C14H16F3N3O/c1-9-10(11(21)14(15,16)17)12(19(4)18-9)20-7-5-13(2,3)6-8-20/h5-8H,1-4H3
InChIKeyRCWVDRWKLSPYCZ-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.35
Rot. Bonds2

About 1-[5-(4,4-dimethyl-1-pyridinyl)-1,3-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone

1-[5-(4,4-dimethyl-1-pyridinyl)-1,3-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 122484638) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 1-[5-(4,4-dimethyl-1-pyridinyl)-1,3-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-(4,4-dimethyl-1-pyridinyl)-1,3-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID122484638
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name1-[5-(4,4-dimethyl-1-pyridinyl)-1,3-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1nn(C)c(N2C=CC(C)(C)C=C2)c1C(=O)C(F)(F)F
InChIInChI=1S/C14H16F3N3O/c1-9-10(11(21)14(15,16)17)12(19(4)18-9)20-7-5-13(2,3)6-8-20/h5-8H,1-4H3
InChIKeyRCWVDRWKLSPYCZ-UHFFFAOYSA-N
XLogP3.35
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Dimethyl-6-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-ol
CID 135424139
1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-4-ol
CID 135772535
6-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-4-ol
CID 137218174
1-[5-Amino-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 59957244
1-[2,5-Dimethyl-4-(2,2,2-trifluoroethyl)pyrazol-3-yl]-4,4-dimethylpyridine
CID 122484654
1-(5-Amino-1,3-dimethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone
CID 21588872
1,3-dimethyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrazole-4-carbaldehyde
CID 114490277
1-(3-Amino-1,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone
CID 121597427
5-amino-1-methyl-3-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-4-one
CID 136303222
1-methyl-3-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-4-one
CID 136314440
1-[1,3-Dimethyl-5-(methylamino)pyrazol-4-yl]ethanone
CID 20703770
1-[5-(But-3-enylideneamino)-1,3-dimethylpyrazol-4-yl]ethanone
CID 173827090

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4,4-dimethyl-1-pyridinyl)-1,3-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-(4,4-dimethyl-1-pyridinyl)-1,3-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone (CID 122484638) is 1-[5-(4,4-dimethyl-1-pyridinyl)-1,3-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-(4,4-dimethyl-1-pyridinyl)-1,3-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-(4,4-dimethyl-1-pyridinyl)-1,3-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone is Cc1nn(C)c(N2C=CC(C)(C)C=C2)c1C(=O)C(F)(F)F.
What is the InChIKey of 1-[5-(4,4-dimethyl-1-pyridinyl)-1,3-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is RCWVDRWKLSPYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-9-10(11(21)14(15,16)17)12(19(4)18-9)20-7-5-13(2,3)6-8-20/h5-8H,1-4H3.
What are the key properties of 1-[5-(4,4-dimethyl-1-pyridinyl)-1,3-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone?
1-[5-(4,4-dimethyl-1-pyridinyl)-1,3-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 299.30 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,4-dimethyl-1-pyridinyl)-1,3-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 122484638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).