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

C17H21FN2O3 — CID 139507741

IUPAC3-[3-(3,5-diethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid
SMILESCCc1n[nH]c(CC)c1CCCOc1cc(C(=O)O)ccc1F
InChIInChI=1S/C17H21FN2O3/c1-3-14-12(15(4-2)20-19-14)6-5-9-23-16-10-11(17(21)22)7-8-13(16)18/h7-8,10H,3-6,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyJSGFTRLMFAGZII-UHFFFAOYSA-N
MW320.36 g/mol
LogP3.38
Rot. Bonds8

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

3-[3-(3,5-diethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid (PubChem CID 139507741) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is 3-[3-(3,5-diethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-(3,5-diethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid
PubChem CID139507741
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name3-[3-(3,5-diethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid
SMILESCCc1n[nH]c(CC)c1CCCOc1cc(C(=O)O)ccc1F
InChIInChI=1S/C17H21FN2O3/c1-3-14-12(15(4-2)20-19-14)6-5-9-23-16-10-11(17(21)22)7-8-13(16)18/h7-8,10H,3-6,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyJSGFTRLMFAGZII-UHFFFAOYSA-N
XLogP3.38
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.38
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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Related Compounds

ethyl 4-fluoro-3-[3-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]propoxy]benzoate
CID 170372202
3-chloro-4-[6-(3,5-diethyl-1H-pyrazol-4-yl)hexoxy]phenol
CID 6482622
3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid
CID 118886548
3-[3-(3,5-dimethyl-2H-pyrrol-4-yl)propoxy]-4-fluorobenzoic acid
CID 158631534
2-(dimethylamino)ethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate
CID 167448397
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid
CID 104651443
4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 131617153
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
3,4-di(tridecoxy)benzoic acid
CID 66940296
3-[(Z)-5-amino-4-ethanimidoylhex-4-enoxy]-4-fluorobenzoic acid
CID 139517174
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-diethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid?
The IUPAC name of 3-[3-(3,5-diethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid (CID 139507741) is 3-[3-(3,5-diethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[3-(3,5-diethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid?
The canonical SMILES for 3-[3-(3,5-diethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid is CCc1n[nH]c(CC)c1CCCOc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[3-(3,5-diethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid?
The InChIKey is JSGFTRLMFAGZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-3-14-12(15(4-2)20-19-14)6-5-9-23-16-10-11(17(21)22)7-8-13(16)18/h7-8,10H,3-6,9H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-[3-(3,5-diethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid?
3-[3-(3,5-diethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid has a molecular weight of 320.36 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-diethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid is sourced from PubChem (CID 139507741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).