1-[5-(difluoromethyl)-1H-pyrazol-4-yl]butan-1-one

C8H10F2N2O — CID 134205468

IUPAC1-[5-(difluoromethyl)-1H-pyrazol-4-yl]butan-1-one
SMILESCCCC(=O)c1cn[nH]c1C(F)F
InChIInChI=1S/C8H10F2N2O/c1-2-3-6(13)5-4-11-12-7(5)8(9)10/h4,8H,2-3H2,1H3,(H,11,12)
InChIKeyPWXTWCADTPUZKJ-UHFFFAOYSA-N
MW188.18 g/mol
LogP2.33
Rot. Bonds4

About 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]butan-1-one

1-[5-(difluoromethyl)-1H-pyrazol-4-yl]butan-1-one (PubChem CID 134205468) has the molecular formula C8H10F2N2O and a molecular weight of 188.18 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1H-pyrazol-4-yl]butan-1-one
PubChem CID134205468
Molecular FormulaC8H10F2N2O
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Name1-[5-(difluoromethyl)-1H-pyrazol-4-yl]butan-1-one
SMILESCCCC(=O)c1cn[nH]c1C(F)F
InChIInChI=1S/C8H10F2N2O/c1-2-3-6(13)5-4-11-12-7(5)8(9)10/h4,8H,2-3H2,1H3,(H,11,12)
InChIKeyPWXTWCADTPUZKJ-UHFFFAOYSA-N
XLogP2.33
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]butan-1-one?
The IUPAC name of 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]butan-1-one (CID 134205468) is 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]butan-1-one.
What is the SMILES notation for 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]butan-1-one?
The canonical SMILES for 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]butan-1-one is CCCC(=O)c1cn[nH]c1C(F)F.
What is the InChIKey of 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]butan-1-one?
The InChIKey is PWXTWCADTPUZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O/c1-2-3-6(13)5-4-11-12-7(5)8(9)10/h4,8H,2-3H2,1H3,(H,11,12).
What are the key properties of 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]butan-1-one?
1-[5-(difluoromethyl)-1H-pyrazol-4-yl]butan-1-one has a molecular weight of 188.18 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]butan-1-one is sourced from PubChem (CID 134205468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).