2,2-difluoro-1-(1-methylpyrazol-4-yl)propan-1-one

C7H8F2N2O — CID 127017336

IUPAC2,2-difluoro-1-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(C(=O)C(C)(F)F)cn1
InChIInChI=1S/C7H8F2N2O/c1-7(8,9)6(12)5-3-10-11(2)4-5/h3-4H,1-2H3
InChIKeyCRAZKEIINVADHS-UHFFFAOYSA-N
MW174.15 g/mol
LogP1.26
Rot. Bonds2

About 2,2-difluoro-1-(1-methylpyrazol-4-yl)propan-1-one

2,2-difluoro-1-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 127017336) has the molecular formula C7H8F2N2O and a molecular weight of 174.15 g/mol. Its IUPAC name is 2,2-difluoro-1-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name2,2-difluoro-1-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID127017336
Molecular FormulaC7H8F2N2O
Molecular Weight174.15 g/mol
Exact Mass174.06
IUPAC Name2,2-difluoro-1-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(C(=O)C(C)(F)F)cn1
InChIInChI=1S/C7H8F2N2O/c1-7(8,9)6(12)5-3-10-11(2)4-5/h3-4H,1-2H3
InChIKeyCRAZKEIINVADHS-UHFFFAOYSA-N
XLogP1.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 116573541
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CID 91041717
fluoromethane;1-methylpyrazole-4-carboxamide
CID 158051819
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CID 79728820
1-methylpyrazole-4-carboxylate
CID 6979031
2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one
CID 130757123
3-amino-3-methyl-1-(1-methylpyrazol-4-yl)butan-1-one
CID 116580990
(4-tert-butylcyclohexyl)-(1-methylpyrazol-4-yl)methanone
CID 65400880
2-methyl-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 79190260
5-(1-methylpyrazol-4-yl)-5-oxo-3-(trifluoromethyl)pentanoic acid
CID 135284077
1-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide
CID 103723314
2-amino-1-(1-methylpyrazol-4-yl)propan-1-one
CID 82595197

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 2,2-difluoro-1-(1-methylpyrazol-4-yl)propan-1-one (CID 127017336) is 2,2-difluoro-1-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 2,2-difluoro-1-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 2,2-difluoro-1-(1-methylpyrazol-4-yl)propan-1-one is Cn1cc(C(=O)C(C)(F)F)cn1.
What is the InChIKey of 2,2-difluoro-1-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is CRAZKEIINVADHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O/c1-7(8,9)6(12)5-3-10-11(2)4-5/h3-4H,1-2H3.
What are the key properties of 2,2-difluoro-1-(1-methylpyrazol-4-yl)propan-1-one?
2,2-difluoro-1-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 174.15 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 127017336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).