ethyl 4-fluoro-3-[3-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]propoxy]benzoate

C17H21FN2O4 — CID 170372202

IUPACethyl 4-fluoro-3-[3-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]propoxy]benzoate
SMILESCCOC(=O)c1ccc(F)c(OCCCc2c(CO)n[nH]c2C)c1
InChIInChI=1S/C17H21FN2O4/c1-3-23-17(22)12-6-7-14(18)16(9-12)24-8-4-5-13-11(2)19-20-15(13)10-21/h6-7,9,21H,3-5,8,10H2,1-2H3,(H,19,20)
InChIKeyYNPAQAHJMFYAKK-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.54
Rot. Bonds8

About ethyl 4-fluoro-3-[3-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]propoxy]benzoate

ethyl 4-fluoro-3-[3-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]propoxy]benzoate (PubChem CID 170372202) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[3-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]propoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[3-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]propoxy]benzoate
PubChem CID170372202
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Nameethyl 4-fluoro-3-[3-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]propoxy]benzoate
SMILESCCOC(=O)c1ccc(F)c(OCCCc2c(CO)n[nH]c2C)c1
InChIInChI=1S/C17H21FN2O4/c1-3-23-17(22)12-6-7-14(18)16(9-12)24-8-4-5-13-11(2)19-20-15(13)10-21/h6-7,9,21H,3-5,8,10H2,1-2H3,(H,19,20)
InChIKeyYNPAQAHJMFYAKK-UHFFFAOYSA-N
XLogP2.54
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate
CID 167448397
3-[3-(3,5-diethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid
CID 139507741
ethyl 3,4-bis(3-hydroxypropoxy)benzoate
CID 66647401
ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-fluoro-7-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]-1H-indole-2-carboxylate;methane
CID 159371340
ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
CID 121423908
ethyl 6-(2-fluoro-5-methylphenoxy)hexanoate
CID 64855551
ethyl 4-fluoro-3-hydrazinylbenzoate
CID 130822836
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
5-ethoxycarbonyl-2-fluorobenzenesulfinic acid
CID 165453657
butyl 4-fluoro-3-methylbenzoate
CID 63297434

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-[3-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]propoxy]benzoate?
The IUPAC name of ethyl 4-fluoro-3-[3-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]propoxy]benzoate (CID 170372202) is ethyl 4-fluoro-3-[3-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]propoxy]benzoate.
What is the SMILES notation for ethyl 4-fluoro-3-[3-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]propoxy]benzoate?
The canonical SMILES for ethyl 4-fluoro-3-[3-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]propoxy]benzoate is CCOC(=O)c1ccc(F)c(OCCCc2c(CO)n[nH]c2C)c1.
What is the InChIKey of ethyl 4-fluoro-3-[3-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]propoxy]benzoate?
The InChIKey is YNPAQAHJMFYAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-3-23-17(22)12-6-7-14(18)16(9-12)24-8-4-5-13-11(2)19-20-15(13)10-21/h6-7,9,21H,3-5,8,10H2,1-2H3,(H,19,20).
What are the key properties of ethyl 4-fluoro-3-[3-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]propoxy]benzoate?
ethyl 4-fluoro-3-[3-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]propoxy]benzoate has a molecular weight of 336.36 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-[3-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]propoxy]benzoate is sourced from PubChem (CID 170372202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).