3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid;hydrochloride

C15H18ClFN2O3 — CID 135307127

IUPAC3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid;hydrochloride
SMILESCc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1F.Cl
InChIInChI=1S/C15H17FN2O3.ClH/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16;/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20);1H
InChIKeyMGFZEARHINUOMX-UHFFFAOYSA-N
MW328.77 g/mol
LogP3.30
Rot. Bonds6

About 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid;hydrochloride

3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid;hydrochloride (PubChem CID 135307127) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid;hydrochloride
PubChem CID135307127
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Name3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid;hydrochloride
SMILESCc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1F.Cl
InChIInChI=1S/C15H17FN2O3.ClH/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16;/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20);1H
InChIKeyMGFZEARHINUOMX-UHFFFAOYSA-N
XLogP3.30
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid;hydrochloride?
The IUPAC name of 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid;hydrochloride (CID 135307127) is 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid;hydrochloride.
What is the SMILES notation for 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid;hydrochloride?
The canonical SMILES for 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid;hydrochloride is Cc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1F.Cl.
What is the InChIKey of 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid;hydrochloride?
The InChIKey is MGFZEARHINUOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3.ClH/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16;/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20);1H.
What are the key properties of 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid;hydrochloride?
3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid;hydrochloride has a molecular weight of 328.77 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid;hydrochloride is sourced from PubChem (CID 135307127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).