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

C14H15FN2O2 — CID 84599489

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

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

methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzoate (PubChem CID 84599489) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzoate
PubChem CID84599489
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Namemethyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(Cn2nc(C)cc2C)c1
InChIInChI=1S/C14H15FN2O2/c1-9-6-10(2)17(16-9)8-12-7-11(14(18)19-3)4-5-13(12)15/h4-7H,8H2,1-3H3
InChIKeyZJRAAIUDQAWLEX-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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Related Compounds

4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
ethyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 2741137
methyl 3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzoate
CID 5227819
Methyl 4-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoate
CID 627975
2-(3,5-dimethyl-1H-pyrazol-1-yl)cyclohexyl benzoate
CID 660944
methyl 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzenecarboxylate
CID 1485771
Ethyl 1-methyl-3-phenyl-1H-pyrazole-5-carboxylate
CID 4166529
3-((4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 736757
3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid
CID 819613
Methyl 4-(2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido)benzoate
CID 856356
4-(5-Methyl-3-trifluoromethyl-pyrazol-1-ylmethyl)-benzoic acid methyl ester
CID 889232
2-(3,5-dimethyl-1H-pyrazol-1-yl)cyclohexyl 2-fluorobenzoate
CID 3832966

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzoate (CID 84599489) is methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(Cn2nc(C)cc2C)c1.
What is the InChIKey of methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzoate?
The InChIKey is ZJRAAIUDQAWLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-9-6-10(2)17(16-9)8-12-7-11(14(18)19-3)4-5-13(12)15/h4-7H,8H2,1-3H3.
What are the key properties of methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzoate?
methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-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 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzoate is sourced from PubChem (CID 84599489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).