1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone

C6H5ClF2N2O — CID 114642247

IUPAC1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone
SMILESCn1ncc(Cl)c1C(=O)C(F)F
InChIInChI=1S/C6H5ClF2N2O/c1-11-4(3(7)2-10-11)5(12)6(8)9/h2,6H,1H3
InChIKeyAVVUQGMDCOFVRL-UHFFFAOYSA-N
MW194.57 g/mol
LogP1.52
Rot. Bonds2

About 1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone

1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone (PubChem CID 114642247) has the molecular formula C6H5ClF2N2O and a molecular weight of 194.57 g/mol. Its IUPAC name is 1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone
PubChem CID114642247
Molecular FormulaC6H5ClF2N2O
Molecular Weight194.57 g/mol
Exact Mass194.01
IUPAC Name1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone
SMILESCn1ncc(Cl)c1C(=O)C(F)F
InChIInChI=1S/C6H5ClF2N2O/c1-11-4(3(7)2-10-11)5(12)6(8)9/h2,6H,1H3
InChIKeyAVVUQGMDCOFVRL-UHFFFAOYSA-N
XLogP1.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.57
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-1-methylpyrazole-5-carboxylic acid
CID 670823
4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-methylbutan-1-one
CID 114670407
1-(4-chloro-1-methylpyrazol-5-yl)-2-hydroxy-2-phenylethanone
CID 103458258
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylethanone
CID 114668233
1-(4-chloro-1-methylpyrazol-5-yl)-2-methoxypentan-1-one
CID 114642539
4-chloro-N,1-dimethylpyrazole-5-carboxamide
CID 17144538
1-(4-chloro-1-methylpyrazol-5-yl)-2-(methylamino)ethanone
CID 83829041
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one
CID 114669074
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114670883
3-amino-1-(4-chloro-1-methylpyrazol-5-yl)hexan-1-one
CID 114671020
4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methylpentan-1-one
CID 114669269
(4-chloro-1-methylpyrazol-5-yl)-(4-propan-2-ylphenyl)methanone
CID 114638889

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone?
The IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone (CID 114642247) is 1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone.
What is the SMILES notation for 1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone?
The canonical SMILES for 1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone is Cn1ncc(Cl)c1C(=O)C(F)F.
What is the InChIKey of 1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone?
The InChIKey is AVVUQGMDCOFVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF2N2O/c1-11-4(3(7)2-10-11)5(12)6(8)9/h2,6H,1H3.
What are the key properties of 1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone?
1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone has a molecular weight of 194.57 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone is sourced from PubChem (CID 114642247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).