2-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one

C8H11F3N2O — CID 15144918

IUPAC2-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCCCCn1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C8H11F3N2O/c1-2-3-4-13-7(14)5-6(12-13)8(9,10)11/h5,12H,2-4H2,1H3
InChIKeySIIWFKBSURRPRF-UHFFFAOYSA-N
MW208.18 g/mol
LogP2.00
Rot. Bonds3

About 2-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one

2-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 15144918) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 2-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID15144918
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name2-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCCCCn1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C8H11F3N2O/c1-2-3-4-13-7(14)5-6(12-13)8(9,10)11/h5,12H,2-4H2,1H3
InChIKeySIIWFKBSURRPRF-UHFFFAOYSA-N
XLogP2.00
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 15144918) is 2-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one is CCCCn1[nH]c(C(F)(F)F)cc1=O.
What is the InChIKey of 2-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is SIIWFKBSURRPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c1-2-3-4-13-7(14)5-6(12-13)8(9,10)11/h5,12H,2-4H2,1H3.
What are the key properties of 2-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 208.18 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 15144918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).