4-[(4-butylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

C15H17F3N2O — CID 10661786

IUPAC4-[(4-butylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCCCCc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1
InChIInChI=1S/C15H17F3N2O/c1-2-3-4-10-5-7-11(8-6-10)9-12-13(15(16,17)18)19-20-14(12)21/h5-8H,2-4,9H2,1H3,(H2,19,20,21)
InChIKeyWKRPEMHNODWHCP-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.66
Rot. Bonds5

About 4-[(4-butylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

4-[(4-butylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 10661786) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-[(4-butylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-butylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID10661786
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name4-[(4-butylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCCCCc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1
InChIInChI=1S/C15H17F3N2O/c1-2-3-4-10-5-7-11(8-6-10)9-12-13(15(16,17)18)19-20-14(12)21/h5-8H,2-4,9H2,1H3,(H2,19,20,21)
InChIKeyWKRPEMHNODWHCP-UHFFFAOYSA-N
XLogP3.66
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-butylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-butylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 10661786) is 4-[(4-butylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-butylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-butylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is CCCCc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1.
What is the InChIKey of 4-[(4-butylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is WKRPEMHNODWHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-2-3-4-10-5-7-11(8-6-10)9-12-13(15(16,17)18)19-20-14(12)21/h5-8H,2-4,9H2,1H3,(H2,19,20,21).
What are the key properties of 4-[(4-butylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(4-butylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 298.31 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 10661786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).