ethyl 1-[3-fluoro-1-(4-methoxyphenyl)-3-methylbutyl]pyrazole-4-carboxylate

C18H23FN2O3 — CID 175490496

IUPACethyl 1-[3-fluoro-1-(4-methoxyphenyl)-3-methylbutyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(CC(C)(C)F)c2ccc(OC)cc2)c1
InChIInChI=1S/C18H23FN2O3/c1-5-24-17(22)14-11-20-21(12-14)16(10-18(2,3)19)13-6-8-15(23-4)9-7-13/h6-9,11-12,16H,5,10H2,1-4H3
InChIKeyGFOUSOIHUMBXFQ-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.80
Rot. Bonds7

About ethyl 1-[3-fluoro-1-(4-methoxyphenyl)-3-methylbutyl]pyrazole-4-carboxylate

ethyl 1-[3-fluoro-1-(4-methoxyphenyl)-3-methylbutyl]pyrazole-4-carboxylate (PubChem CID 175490496) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is ethyl 1-[3-fluoro-1-(4-methoxyphenyl)-3-methylbutyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-fluoro-1-(4-methoxyphenyl)-3-methylbutyl]pyrazole-4-carboxylate
PubChem CID175490496
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Nameethyl 1-[3-fluoro-1-(4-methoxyphenyl)-3-methylbutyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(CC(C)(C)F)c2ccc(OC)cc2)c1
InChIInChI=1S/C18H23FN2O3/c1-5-24-17(22)14-11-20-21(12-14)16(10-18(2,3)19)13-6-8-15(23-4)9-7-13/h6-9,11-12,16H,5,10H2,1-4H3
InChIKeyGFOUSOIHUMBXFQ-UHFFFAOYSA-N
XLogP3.80
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-amino-1-(4-methylphenyl)ethyl]pyrazole-4-carboxylate
CID 81498506
ethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate
CID 81497571
ethyl 1-[2-amino-1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate
CID 81498769
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid
CID 81498416
ethyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 102877159
ethyl 1-[1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate
CID 169109329
2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate
CID 175299226
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
ethyl 1-(1-amino-2-methylpropan-2-yl)pyrazole-4-carboxylate
CID 104523331
ethyl 1-(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)pyrazole-4-carboxylate
CID 91368257
ethyl 1-[2-amino-1-(3-chlorophenyl)propyl]pyrazole-4-carboxylate
CID 81494607

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-fluoro-1-(4-methoxyphenyl)-3-methylbutyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-fluoro-1-(4-methoxyphenyl)-3-methylbutyl]pyrazole-4-carboxylate (CID 175490496) is ethyl 1-[3-fluoro-1-(4-methoxyphenyl)-3-methylbutyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-fluoro-1-(4-methoxyphenyl)-3-methylbutyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-fluoro-1-(4-methoxyphenyl)-3-methylbutyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(CC(C)(C)F)c2ccc(OC)cc2)c1.
What is the InChIKey of ethyl 1-[3-fluoro-1-(4-methoxyphenyl)-3-methylbutyl]pyrazole-4-carboxylate?
The InChIKey is GFOUSOIHUMBXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-5-24-17(22)14-11-20-21(12-14)16(10-18(2,3)19)13-6-8-15(23-4)9-7-13/h6-9,11-12,16H,5,10H2,1-4H3.
What are the key properties of ethyl 1-[3-fluoro-1-(4-methoxyphenyl)-3-methylbutyl]pyrazole-4-carboxylate?
ethyl 1-[3-fluoro-1-(4-methoxyphenyl)-3-methylbutyl]pyrazole-4-carboxylate has a molecular weight of 334.39 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-fluoro-1-(4-methoxyphenyl)-3-methylbutyl]pyrazole-4-carboxylate is sourced from PubChem (CID 175490496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).