5-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C14H15F3N2O — CID 81248231

IUPAC5-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCC(C)Cc1cc(=O)n(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C14H15F3N2O/c1-9(2)7-11-8-13(20)19(18-11)12-5-3-10(4-6-12)14(15,16)17/h3-6,8-9,18H,7H2,1-2H3
InChIKeyVAHWYUWYLJGPLR-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.38
Rot. Bonds3

About 5-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

5-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 81248231) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 5-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID81248231
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name5-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCC(C)Cc1cc(=O)n(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C14H15F3N2O/c1-9(2)7-11-8-13(20)19(18-11)12-5-3-10(4-6-12)14(15,16)17/h3-6,8-9,18H,7H2,1-2H3
InChIKeyVAHWYUWYLJGPLR-UHFFFAOYSA-N
XLogP3.38
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 91327581
5-(2-aminopropyl)-2-phenyl-1H-pyrazol-3-one
CID 83887702
4-(hydroxymethyl)-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117124060
4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 103995461
2-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 66718608
5-(3-methyl-2-oxobutyl)-2-phenyl-1H-pyrazol-3-one
CID 70931304
5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyridin-2-one
CID 58016522
3-[(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 90093914
[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]methanamine
CID 68512051
4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 115068747
4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one
CID 117123169
5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one
CID 66021883

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 81248231) is 5-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is CC(C)Cc1cc(=O)n(-c2ccc(C(F)(F)F)cc2)[nH]1.
What is the InChIKey of 5-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is VAHWYUWYLJGPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-9(2)7-11-8-13(20)19(18-11)12-5-3-10(4-6-12)14(15,16)17/h3-6,8-9,18H,7H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
5-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 284.28 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 81248231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).