1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propan-1-one

C7H7F3N2O — CID 139975646

IUPAC1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propan-1-one
SMILESCCC(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C7H7F3N2O/c1-2-5(13)4-3-6(12-11-4)7(8,9)10/h3H,2H2,1H3,(H,11,12)
InChIKeyKGCMEDXQYBNFQI-UHFFFAOYSA-N
MW192.14 g/mol
LogP2.02
Rot. Bonds2

About 1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propan-1-one

1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propan-1-one (PubChem CID 139975646) has the molecular formula C7H7F3N2O and a molecular weight of 192.14 g/mol. Its IUPAC name is 1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propan-1-one
PubChem CID139975646
Molecular FormulaC7H7F3N2O
Molecular Weight192.14 g/mol
Exact Mass192.05
IUPAC Name1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propan-1-one
SMILESCCC(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C7H7F3N2O/c1-2-5(13)4-3-6(12-11-4)7(8,9)10/h3H,2H2,1H3,(H,11,12)
InChIKeyKGCMEDXQYBNFQI-UHFFFAOYSA-N
XLogP2.02
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propan-1-one?
The IUPAC name of 1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propan-1-one (CID 139975646) is 1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propan-1-one?
The canonical SMILES for 1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propan-1-one is CCC(=O)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propan-1-one?
The InChIKey is KGCMEDXQYBNFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O/c1-2-5(13)4-3-6(12-11-4)7(8,9)10/h3H,2H2,1H3,(H,11,12).
What are the key properties of 1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propan-1-one?
1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propan-1-one has a molecular weight of 192.14 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]propan-1-one is sourced from PubChem (CID 139975646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).