methyl 4,4-difluoro-2-(1-methylpyrazol-4-yl)butanoate

C9H12F2N2O2 — CID 169116050

IUPACmethyl 4,4-difluoro-2-(1-methylpyrazol-4-yl)butanoate
SMILESCOC(=O)C(CC(F)F)c1cnn(C)c1
InChIInChI=1S/C9H12F2N2O2/c1-13-5-6(4-12-13)7(3-8(10)11)9(14)15-2/h4-5,7-8H,3H2,1-2H3
InChIKeyKBEYRHLFKJWMKL-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.33
Rot. Bonds4

About methyl 4,4-difluoro-2-(1-methylpyrazol-4-yl)butanoate

methyl 4,4-difluoro-2-(1-methylpyrazol-4-yl)butanoate (PubChem CID 169116050) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is methyl 4,4-difluoro-2-(1-methylpyrazol-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-2-(1-methylpyrazol-4-yl)butanoate
PubChem CID169116050
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Namemethyl 4,4-difluoro-2-(1-methylpyrazol-4-yl)butanoate
SMILESCOC(=O)C(CC(F)F)c1cnn(C)c1
InChIInChI=1S/C9H12F2N2O2/c1-13-5-6(4-12-13)7(3-8(10)11)9(14)15-2/h4-5,7-8H,3H2,1-2H3
InChIKeyKBEYRHLFKJWMKL-UHFFFAOYSA-N
XLogP1.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(1-methylpyrazol-4-yl)butanoate
CID 62395222
(2R)-3-amino-N-methyl-2-(1-methylpyrazol-4-yl)propanamide
CID 124747356
methyl 2-(2-methylpropylamino)-2-(1-methylpyrazol-4-yl)acetate
CID 61002889
2-(1-methylpyrazol-4-yl)pentanoic acid
CID 83042529
ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate
CID 93311142
(2S)-2-amino-2-(1-methylpyrazol-4-yl)ethanol
CID 93471722
cyclopropylmethyl 2-amino-2-(1-methylpyrazol-4-yl)acetate
CID 115288981
2-methoxy-N-[1-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 110470530
methyl 2-[1-(1-methylpyrazol-4-yl)ethylamino]-2-phenylacetate
CID 62108797
2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289196
(3R)-3-amino-3-(1-methylpyrazol-4-yl)propanoic acid
CID 28600208
2-(1-methylpyrazol-4-yl)-1-piperazin-1-ylbutan-1-one
CID 82510773

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-2-(1-methylpyrazol-4-yl)butanoate?
The IUPAC name of methyl 4,4-difluoro-2-(1-methylpyrazol-4-yl)butanoate (CID 169116050) is methyl 4,4-difluoro-2-(1-methylpyrazol-4-yl)butanoate.
What is the SMILES notation for methyl 4,4-difluoro-2-(1-methylpyrazol-4-yl)butanoate?
The canonical SMILES for methyl 4,4-difluoro-2-(1-methylpyrazol-4-yl)butanoate is COC(=O)C(CC(F)F)c1cnn(C)c1.
What is the InChIKey of methyl 4,4-difluoro-2-(1-methylpyrazol-4-yl)butanoate?
The InChIKey is KBEYRHLFKJWMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c1-13-5-6(4-12-13)7(3-8(10)11)9(14)15-2/h4-5,7-8H,3H2,1-2H3.
What are the key properties of methyl 4,4-difluoro-2-(1-methylpyrazol-4-yl)butanoate?
methyl 4,4-difluoro-2-(1-methylpyrazol-4-yl)butanoate has a molecular weight of 218.20 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-2-(1-methylpyrazol-4-yl)butanoate is sourced from PubChem (CID 169116050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).