1-[5-(difluoromethyl)-1H-pyrazol-4-yl]propan-2-one

C7H8F2N2O — CID 174821458

IUPAC1-[5-(difluoromethyl)-1H-pyrazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cn[nH]c1C(F)F
InChIInChI=1S/C7H8F2N2O/c1-4(12)2-5-3-10-11-6(5)7(8)9/h3,7H,2H2,1H3,(H,10,11)
InChIKeyKNOJZVMGUGNLMU-UHFFFAOYSA-N
MW174.15 g/mol
LogP1.48
Rot. Bonds3

About 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]propan-2-one

1-[5-(difluoromethyl)-1H-pyrazol-4-yl]propan-2-one (PubChem CID 174821458) has the molecular formula C7H8F2N2O and a molecular weight of 174.15 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1H-pyrazol-4-yl]propan-2-one
PubChem CID174821458
Molecular FormulaC7H8F2N2O
Molecular Weight174.15 g/mol
Exact Mass174.06
IUPAC Name1-[5-(difluoromethyl)-1H-pyrazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cn[nH]c1C(F)F
InChIInChI=1S/C7H8F2N2O/c1-4(12)2-5-3-10-11-6(5)7(8)9/h3,7H,2H2,1H3,(H,10,11)
InChIKeyKNOJZVMGUGNLMU-UHFFFAOYSA-N
XLogP1.48
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,5,6,7-tetrahydro-1H-indazol-6-one
CID 12898421
4,5,6,7-tetrahydro-1H-indazol-5-one hydrochloride
CID 155821028
1,1,1-trifluoro-3-(1H-pyrazol-5-yl)propan-2-one
CID 129816136
1-[5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-4-yl]ethanone
CID 179009923
3-(3-Trifluoromethyl-1H-pyrazol-4-yl)-propionaldehyde
CID 17984121
4-butyl-5-(trifluoromethyl)-1H-pyrazole
CID 54363351
4,5,6,7-Tetrahydro-5(1h)-indazolone
CID 55254747
2,2-dimethyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one
CID 58961058
4-ethyl-5-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 68223081
4,4,4-trifluoro-3-methyl-3-(1H-pyrazol-5-yl)butanamide
CID 69093088
3-Ethyl-4-(trifluoromethyl)-1H-pyrazole
CID 72214720
1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-one
CID 89112233

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]propan-2-one?
The IUPAC name of 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]propan-2-one (CID 174821458) is 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]propan-2-one.
What is the SMILES notation for 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]propan-2-one?
The canonical SMILES for 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]propan-2-one is CC(=O)Cc1cn[nH]c1C(F)F.
What is the InChIKey of 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]propan-2-one?
The InChIKey is KNOJZVMGUGNLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O/c1-4(12)2-5-3-10-11-6(5)7(8)9/h3,7H,2H2,1H3,(H,10,11).
What are the key properties of 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]propan-2-one?
1-[5-(difluoromethyl)-1H-pyrazol-4-yl]propan-2-one has a molecular weight of 174.15 g/mol, XLogP of 1.48, 3 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]propan-2-one is sourced from PubChem (CID 174821458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).