methyl 3-fluoro-4-[(3-formyl-4-methylpyrazol-1-yl)methyl]benzoate

C14H13FN2O3 — CID 165460640

IUPACmethyl 3-fluoro-4-[(3-formyl-4-methylpyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(C)c(C=O)n2)c(F)c1
InChIInChI=1S/C14H13FN2O3/c1-9-6-17(16-13(9)8-18)7-11-4-3-10(5-12(11)15)14(19)20-2/h3-6,8H,7H2,1-2H3
InChIKeyNVLOLHFMUCYLGY-UHFFFAOYSA-N
MW276.27 g/mol
LogP1.98
Rot. Bonds4

About methyl 3-fluoro-4-[(3-formyl-4-methylpyrazol-1-yl)methyl]benzoate

methyl 3-fluoro-4-[(3-formyl-4-methylpyrazol-1-yl)methyl]benzoate (PubChem CID 165460640) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is methyl 3-fluoro-4-[(3-formyl-4-methylpyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[(3-formyl-4-methylpyrazol-1-yl)methyl]benzoate
PubChem CID165460640
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Namemethyl 3-fluoro-4-[(3-formyl-4-methylpyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(C)c(C=O)n2)c(F)c1
InChIInChI=1S/C14H13FN2O3/c1-9-6-17(16-13(9)8-18)7-11-4-3-10(5-12(11)15)14(19)20-2/h3-6,8H,7H2,1-2H3
InChIKeyNVLOLHFMUCYLGY-UHFFFAOYSA-N
XLogP1.98
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 3-fluoro-4-(2-hydroxypropyl)benzoate
CID 117302793
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methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate
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methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate
CID 67485379
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methyl 4-[(2,4-difluorophenyl)methyl]benzoate
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methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate
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methyl 3-fluoro-4-[(3-fluorophenyl)methyl]benzoate
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CID 19619706

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[(3-formyl-4-methylpyrazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[(3-formyl-4-methylpyrazol-1-yl)methyl]benzoate (CID 165460640) is methyl 3-fluoro-4-[(3-formyl-4-methylpyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[(3-formyl-4-methylpyrazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[(3-formyl-4-methylpyrazol-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2cc(C)c(C=O)n2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[(3-formyl-4-methylpyrazol-1-yl)methyl]benzoate?
The InChIKey is NVLOLHFMUCYLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-9-6-17(16-13(9)8-18)7-11-4-3-10(5-12(11)15)14(19)20-2/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 3-fluoro-4-[(3-formyl-4-methylpyrazol-1-yl)methyl]benzoate?
methyl 3-fluoro-4-[(3-formyl-4-methylpyrazol-1-yl)methyl]benzoate has a molecular weight of 276.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[(3-formyl-4-methylpyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 165460640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).