3,4,4-trifluorobut-3-enyl 2-methyl-2-(4-methylpyrazol-1-yl)propanoate

C12H15F3N2O2 — CID 163220376

IUPAC3,4,4-trifluorobut-3-enyl 2-methyl-2-(4-methylpyrazol-1-yl)propanoate
SMILESCc1cnn(C(C)(C)C(=O)OCCC(F)=C(F)F)c1
InChIInChI=1S/C12H15F3N2O2/c1-8-6-16-17(7-8)12(2,3)11(18)19-5-4-9(13)10(14)15/h6-7H,4-5H2,1-3H3
InChIKeyYNQJYEKZAHWEJY-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.94
Rot. Bonds5

About 3,4,4-trifluorobut-3-enyl 2-methyl-2-(4-methylpyrazol-1-yl)propanoate

3,4,4-trifluorobut-3-enyl 2-methyl-2-(4-methylpyrazol-1-yl)propanoate (PubChem CID 163220376) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 3,4,4-trifluorobut-3-enyl 2-methyl-2-(4-methylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name3,4,4-trifluorobut-3-enyl 2-methyl-2-(4-methylpyrazol-1-yl)propanoate
PubChem CID163220376
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name3,4,4-trifluorobut-3-enyl 2-methyl-2-(4-methylpyrazol-1-yl)propanoate
SMILESCc1cnn(C(C)(C)C(=O)OCCC(F)=C(F)F)c1
InChIInChI=1S/C12H15F3N2O2/c1-8-6-16-17(7-8)12(2,3)11(18)19-5-4-9(13)10(14)15/h6-7H,4-5H2,1-3H3
InChIKeyYNQJYEKZAHWEJY-UHFFFAOYSA-N
XLogP2.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 4773128
ethyl 2-[4-(6-aminohexoxy)pyrazol-1-yl]-2-methylpropanoate
CID 163321358
ethyl 2-[4-(5-aminopentoxy)pyrazol-1-yl]-2-methylpropanoate;hydrochloride
CID 163321355
1-(5-amino-2-pyridinyl)-2-methyl-2-(4-methylpyrazol-1-yl)propan-1-one
CID 167156833
ethyl 2-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoate
CID 119345899
ethyl 2-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoate;hydrochloride
CID 119822675
methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 124527649
[4,4-dimethyl-3-(4-methylpyrazol-1-yl)pentyl] carbamate
CID 155759206
2-methyl-3-(2-methylphenyl)-2-(4-methylpyrazol-1-yl)propanoic acid
CID 167793509
tert-butyl 4-methylpyrazole-1-carboxylate;ethane
CID 156642631
ethyl 2-[4-[(1-aminocyclohexanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoate;hydrochloride
CID 119345896
methyl 2-[(1-tert-butylpyrazol-4-yl)methylamino]-2-methylpropanoate
CID 43787222

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluorobut-3-enyl 2-methyl-2-(4-methylpyrazol-1-yl)propanoate?
The IUPAC name of 3,4,4-trifluorobut-3-enyl 2-methyl-2-(4-methylpyrazol-1-yl)propanoate (CID 163220376) is 3,4,4-trifluorobut-3-enyl 2-methyl-2-(4-methylpyrazol-1-yl)propanoate.
What is the SMILES notation for 3,4,4-trifluorobut-3-enyl 2-methyl-2-(4-methylpyrazol-1-yl)propanoate?
The canonical SMILES for 3,4,4-trifluorobut-3-enyl 2-methyl-2-(4-methylpyrazol-1-yl)propanoate is Cc1cnn(C(C)(C)C(=O)OCCC(F)=C(F)F)c1.
What is the InChIKey of 3,4,4-trifluorobut-3-enyl 2-methyl-2-(4-methylpyrazol-1-yl)propanoate?
The InChIKey is YNQJYEKZAHWEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-8-6-16-17(7-8)12(2,3)11(18)19-5-4-9(13)10(14)15/h6-7H,4-5H2,1-3H3.
What are the key properties of 3,4,4-trifluorobut-3-enyl 2-methyl-2-(4-methylpyrazol-1-yl)propanoate?
3,4,4-trifluorobut-3-enyl 2-methyl-2-(4-methylpyrazol-1-yl)propanoate has a molecular weight of 276.26 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluorobut-3-enyl 2-methyl-2-(4-methylpyrazol-1-yl)propanoate is sourced from PubChem (CID 163220376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).