methyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate

C16H19FN2O3 — CID 90235879

IUPACmethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(OCCCc2c(C)n[nH]c2C)c1
InChIInChI=1S/C16H19FN2O3/c1-10-13(11(2)19-18-10)5-4-8-22-15-9-12(16(20)21-3)6-7-14(15)17/h6-7,9H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyYETRJHDLKRPHGN-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.96
Rot. Bonds6

About methyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate

methyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate (PubChem CID 90235879) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is methyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate
PubChem CID90235879
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Namemethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(OCCCc2c(C)n[nH]c2C)c1
InChIInChI=1S/C16H19FN2O3/c1-10-13(11(2)19-18-10)5-4-8-22-15-9-12(16(20)21-3)6-7-14(15)17/h6-7,9H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyYETRJHDLKRPHGN-UHFFFAOYSA-N
XLogP2.96
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate?
The IUPAC name of methyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate (CID 90235879) is methyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate is COC(=O)c1ccc(F)c(OCCCc2c(C)n[nH]c2C)c1.
What is the InChIKey of methyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate?
The InChIKey is YETRJHDLKRPHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-10-13(11(2)19-18-10)5-4-8-22-15-9-12(16(20)21-3)6-7-14(15)17/h6-7,9H,4-5,8H2,1-3H3,(H,18,19).
What are the key properties of methyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate?
methyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate has a molecular weight of 306.34 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate is sourced from PubChem (CID 90235879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).