methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzoate

C14H15FN2O2 — CID 97245743

IUPACmethyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(Cn2nc(C)cc2C)c(F)c1
InChIInChI=1S/C14H15FN2O2/c1-9-6-10(2)17(16-9)8-12-5-4-11(7-13(12)15)14(18)19-3/h4-7H,8H2,1-3H3
InChIKeyOZMNNLRRSDOVPM-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.47
Rot. Bonds3

About methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzoate

methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzoate (PubChem CID 97245743) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzoate
PubChem CID97245743
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Namemethyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(Cn2nc(C)cc2C)c(F)c1
InChIInChI=1S/C14H15FN2O2/c1-9-6-10(2)17(16-9)8-12-5-4-11(7-13(12)15)14(18)19-3/h4-7H,8H2,1-3H3
InChIKeyOZMNNLRRSDOVPM-UHFFFAOYSA-N
XLogP2.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzoate (CID 97245743) is methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzoate is COC(=O)c1ccc(Cn2nc(C)cc2C)c(F)c1.
What is the InChIKey of methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzoate?
The InChIKey is OZMNNLRRSDOVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-9-6-10(2)17(16-9)8-12-5-4-11(7-13(12)15)14(18)19-3/h4-7H,8H2,1-3H3.
What are the key properties of methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzoate?
methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzoate has a molecular weight of 262.28 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzoate is sourced from PubChem (CID 97245743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).