(1-methylpyrazol-4-yl) 2,2-difluoroacetate

C6H6F2N2O2 — CID 130634542

IUPAC(1-methylpyrazol-4-yl) 2,2-difluoroacetate
SMILESCn1cc(OC(=O)C(F)F)cn1
InChIInChI=1S/C6H6F2N2O2/c1-10-3-4(2-9-10)12-6(11)5(7)8/h2-3,5H,1H3
InChIKeyARJOLPBVNAOGGU-UHFFFAOYSA-N
MW176.12 g/mol
LogP0.59
Rot. Bonds2

About (1-methylpyrazol-4-yl) 2,2-difluoroacetate

(1-methylpyrazol-4-yl) 2,2-difluoroacetate (PubChem CID 130634542) has the molecular formula C6H6F2N2O2 and a molecular weight of 176.12 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl) 2,2-difluoroacetate.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl) 2,2-difluoroacetate
PubChem CID130634542
Molecular FormulaC6H6F2N2O2
Molecular Weight176.12 g/mol
Exact Mass176.04
IUPAC Name(1-methylpyrazol-4-yl) 2,2-difluoroacetate
SMILESCn1cc(OC(=O)C(F)F)cn1
InChIInChI=1S/C6H6F2N2O2/c1-10-3-4(2-9-10)12-6(11)5(7)8/h2-3,5H,1H3
InChIKeyARJOLPBVNAOGGU-UHFFFAOYSA-N
XLogP0.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-methylpyrazol-4-yl) (2R)-2-hydroxypropanoate
CID 130670080
2-fluoro-2-(1-methylpyrazol-4-yl)oxyacetic acid
CID 116792176
(1-methylpyrazol-4-yl) N-ethylcarbamate
CID 54394842
ethyl 3-(1-methylpyrazol-4-yl)oxypropanoate
CID 116792106
N-methyl-2-(1-methylpyrazol-4-yl)oxypropanamide
CID 116793988
(1S)-1-(1-methylpyrazol-4-yl)peroxyethanol
CID 129182598
fluoromethane;1-methylpyrazole-4-carboxamide
CID 158051819
(2-propan-2-yloxyphenyl) N-methyl-N-(1-methylpyrazol-4-yl)oxycarbonylcarbamate
CID 12836651
methyl 4,4-difluoro-2-(1-methylpyrazol-4-yl)butanoate
CID 169116050
1-methyl-4-[(2E,4Z,6Z)-6-methylocta-2,4,6-trien-3-yl]oxypyrazole
CID 175623873
1-[4-(1-methylpyrazol-4-yl)oxyphenyl]cyclopropane-1-carboxylic acid
CID 172554828
(1-methylpyrazol-4-yl) 3-cyanobenzoate
CID 86814188

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl) 2,2-difluoroacetate?
The IUPAC name of (1-methylpyrazol-4-yl) 2,2-difluoroacetate (CID 130634542) is (1-methylpyrazol-4-yl) 2,2-difluoroacetate.
What is the SMILES notation for (1-methylpyrazol-4-yl) 2,2-difluoroacetate?
The canonical SMILES for (1-methylpyrazol-4-yl) 2,2-difluoroacetate is Cn1cc(OC(=O)C(F)F)cn1.
What is the InChIKey of (1-methylpyrazol-4-yl) 2,2-difluoroacetate?
The InChIKey is ARJOLPBVNAOGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O2/c1-10-3-4(2-9-10)12-6(11)5(7)8/h2-3,5H,1H3.
What are the key properties of (1-methylpyrazol-4-yl) 2,2-difluoroacetate?
(1-methylpyrazol-4-yl) 2,2-difluoroacetate has a molecular weight of 176.12 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl) 2,2-difluoroacetate is sourced from PubChem (CID 130634542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).