ethyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate

C16H19FN2O2 — CID 63279017

IUPACethyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C)nn(Cc2cccc(F)c2)c1C
InChIInChI=1S/C16H19FN2O2/c1-4-21-16(20)9-15-11(2)18-19(12(15)3)10-13-6-5-7-14(17)8-13/h5-8H,4,9-10H2,1-3H3
InChIKeyPVBMFQJZRWERLY-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.79
Rot. Bonds5

About ethyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate

ethyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate (PubChem CID 63279017) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is ethyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate
PubChem CID63279017
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Nameethyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C)nn(Cc2cccc(F)c2)c1C
InChIInChI=1S/C16H19FN2O2/c1-4-21-16(20)9-15-11(2)18-19(12(15)3)10-13-6-5-7-14(17)8-13/h5-8H,4,9-10H2,1-3H3
InChIKeyPVBMFQJZRWERLY-UHFFFAOYSA-N
XLogP2.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate (CID 63279017) is ethyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate is CCOC(=O)Cc1c(C)nn(Cc2cccc(F)c2)c1C.
What is the InChIKey of ethyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate?
The InChIKey is PVBMFQJZRWERLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-4-21-16(20)9-15-11(2)18-19(12(15)3)10-13-6-5-7-14(17)8-13/h5-8H,4,9-10H2,1-3H3.
What are the key properties of ethyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate?
ethyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate has a molecular weight of 290.34 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate is sourced from PubChem (CID 63279017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).