tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propanoate

C18H23FN2O4 — CID 142348218

IUPACtert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propanoate
SMILESCOc1ccc(C(CC(=O)OC(C)(C)C)c2cc(CO)[nH]n2)cc1F
InChIInChI=1S/C18H23FN2O4/c1-18(2,3)25-17(23)9-13(15-8-12(10-22)20-21-15)11-5-6-16(24-4)14(19)7-11/h5-8,13,22H,9-10H2,1-4H3,(H,20,21)
InChIKeyULUWRYRSWBUNBU-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.91
Rot. Bonds6

About tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propanoate

tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propanoate (PubChem CID 142348218) has the molecular formula C18H23FN2O4 and a molecular weight of 350.39 g/mol. Its IUPAC name is tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propanoate
PubChem CID142348218
Molecular FormulaC18H23FN2O4
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC Nametert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propanoate
SMILESCOc1ccc(C(CC(=O)OC(C)(C)C)c2cc(CO)[nH]n2)cc1F
InChIInChI=1S/C18H23FN2O4/c1-18(2,3)25-17(23)9-13(15-8-12(10-22)20-21-15)11-5-6-16(24-4)14(19)7-11/h5-8,13,22H,9-10H2,1-4H3,(H,20,21)
InChIKeyULUWRYRSWBUNBU-UHFFFAOYSA-N
XLogP2.91
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-3-yl]propanoic acid
CID 134501412
tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-[3-(1,8-naphthyridin-2-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]propanoate
CID 142754479
4,4,4-trifluoro-3-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 65101258
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
2-(4-methoxy-3-methylphenyl)-2-(5-methyl-1H-pyrazol-3-yl)ethanamine
CID 83986824
2-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropoxy)acetic acid
CID 83224437
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949949
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116940504
3-(3-fluoro-4-methoxyphenyl)-N,3-dihydroxypropanamide
CID 71721752
tert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate
CID 102794740
3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 82394258
3-amino-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 65096717

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propanoate?
The IUPAC name of tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propanoate (CID 142348218) is tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propanoate.
What is the SMILES notation for tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propanoate?
The canonical SMILES for tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propanoate is COc1ccc(C(CC(=O)OC(C)(C)C)c2cc(CO)[nH]n2)cc1F.
What is the InChIKey of tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propanoate?
The InChIKey is ULUWRYRSWBUNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O4/c1-18(2,3)25-17(23)9-13(15-8-12(10-22)20-21-15)11-5-6-16(24-4)14(19)7-11/h5-8,13,22H,9-10H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propanoate?
tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propanoate has a molecular weight of 350.39 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[5-(hydroxymethyl)-1H-pyrazol-3-yl]propanoate is sourced from PubChem (CID 142348218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).