4-(2-fluoroethyl)-2,5-dimethyl-1H-pyrazol-3-one

C7H11FN2O — CID 84650757

IUPAC4-(2-fluoroethyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1CCF
InChIInChI=1S/C7H11FN2O/c1-5-6(3-4-8)7(11)10(2)9-5/h9H,3-4H2,1-2H3
InChIKeyXKZJXJDKZNWTGU-UHFFFAOYSA-N
MW158.18 g/mol
LogP0.53
Rot. Bonds2

About 4-(2-fluoroethyl)-2,5-dimethyl-1H-pyrazol-3-one

4-(2-fluoroethyl)-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 84650757) has the molecular formula C7H11FN2O and a molecular weight of 158.18 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-fluoroethyl)-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID84650757
Molecular FormulaC7H11FN2O
Molecular Weight158.18 g/mol
Exact Mass158.09
IUPAC Name4-(2-fluoroethyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1CCF
InChIInChI=1S/C7H11FN2O/c1-5-6(3-4-8)7(11)10(2)9-5/h9H,3-4H2,1-2H3
InChIKeyXKZJXJDKZNWTGU-UHFFFAOYSA-N
XLogP0.53
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-fluoroethyl)-2,5-dimethyl-1H-pyrazol-3-one (CID 84650757) is 4-(2-fluoroethyl)-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-fluoroethyl)-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-fluoroethyl)-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1CCF.
What is the InChIKey of 4-(2-fluoroethyl)-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is XKZJXJDKZNWTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FN2O/c1-5-6(3-4-8)7(11)10(2)9-5/h9H,3-4H2,1-2H3.
What are the key properties of 4-(2-fluoroethyl)-2,5-dimethyl-1H-pyrazol-3-one?
4-(2-fluoroethyl)-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 158.18 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 84650757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).