ethyl 2-[5-(3,5-dimethylpyrazol-1-yl)-2-fluorophenyl]-2,2-difluoroacetate

C15H15F3N2O2 — CID 162398156

IUPACethyl 2-[5-(3,5-dimethylpyrazol-1-yl)-2-fluorophenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cc(-n2nc(C)cc2C)ccc1F
InChIInChI=1S/C15H15F3N2O2/c1-4-22-14(21)15(17,18)12-8-11(5-6-13(12)16)20-10(3)7-9(2)19-20/h5-8H,4H2,1-3H3
InChIKeyAMDWYAWNGGPZJH-UHFFFAOYSA-N
MW312.29 g/mol
LogP3.28
Rot. Bonds4

About ethyl 2-[5-(3,5-dimethylpyrazol-1-yl)-2-fluorophenyl]-2,2-difluoroacetate

ethyl 2-[5-(3,5-dimethylpyrazol-1-yl)-2-fluorophenyl]-2,2-difluoroacetate (PubChem CID 162398156) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is ethyl 2-[5-(3,5-dimethylpyrazol-1-yl)-2-fluorophenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[5-(3,5-dimethylpyrazol-1-yl)-2-fluorophenyl]-2,2-difluoroacetate
PubChem CID162398156
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Nameethyl 2-[5-(3,5-dimethylpyrazol-1-yl)-2-fluorophenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cc(-n2nc(C)cc2C)ccc1F
InChIInChI=1S/C15H15F3N2O2/c1-4-22-14(21)15(17,18)12-8-11(5-6-13(12)16)20-10(3)7-9(2)19-20/h5-8H,4H2,1-3H3
InChIKeyAMDWYAWNGGPZJH-UHFFFAOYSA-N
XLogP3.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 2741137
3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)propanoic acid
CID 783981
methyl 3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)propanoate
CID 659509
4-(3,5-dimethyl-1H-pyrazol-1-yl)-2,3,5,6-tetrafluorobenzyl acetate
CID 657905
4-(3,5-dimethyl-1H-pyrazol-1-yl)-2,3,5,6-tetrafluorobenzyl benzoate
CID 1349857
(1-Phenyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)acetic acid
CID 210671
1H-Indazole-3-acetic acid, 4,5,6,7-tetrahydro-1-phenyl-
CID 210672
2-{3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}acetic acid
CID 16773898
2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]acetic acid
CID 17984203
ethyl 2-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-2-(N-hydroxyimino)acetate
CID 9698942
Methyl 2-(4-ethyl-1,5-diphenylpyrazol-3-yl)acetate
CID 10495935
2-(4-Ethyl-1,5-diphenylpyrazol-3-yl)acetic acid
CID 10614604

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(3,5-dimethylpyrazol-1-yl)-2-fluorophenyl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[5-(3,5-dimethylpyrazol-1-yl)-2-fluorophenyl]-2,2-difluoroacetate (CID 162398156) is ethyl 2-[5-(3,5-dimethylpyrazol-1-yl)-2-fluorophenyl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[5-(3,5-dimethylpyrazol-1-yl)-2-fluorophenyl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[5-(3,5-dimethylpyrazol-1-yl)-2-fluorophenyl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1cc(-n2nc(C)cc2C)ccc1F.
What is the InChIKey of ethyl 2-[5-(3,5-dimethylpyrazol-1-yl)-2-fluorophenyl]-2,2-difluoroacetate?
The InChIKey is AMDWYAWNGGPZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-4-22-14(21)15(17,18)12-8-11(5-6-13(12)16)20-10(3)7-9(2)19-20/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-[5-(3,5-dimethylpyrazol-1-yl)-2-fluorophenyl]-2,2-difluoroacetate?
ethyl 2-[5-(3,5-dimethylpyrazol-1-yl)-2-fluorophenyl]-2,2-difluoroacetate has a molecular weight of 312.29 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(3,5-dimethylpyrazol-1-yl)-2-fluorophenyl]-2,2-difluoroacetate is sourced from PubChem (CID 162398156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).