[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-3-(trifluoromethyl)pyrazol-1-yl] 3-methylbutanoate

C20H23F3N2O5 — CID 91238727

IUPAC[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-3-(trifluoromethyl)pyrazol-1-yl] 3-methylbutanoate
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2OC(=O)CC(C)C)cc1OC1CCCO1
InChIInChI=1S/C20H23F3N2O5/c1-12(2)9-18(26)30-25-14(11-17(24-25)20(21,22)23)13-6-7-15(27-3)16(10-13)29-19-5-4-8-28-19/h6-7,10-12,19H,4-5,8-9H2,1-3H3
InChIKeyPLSLUWXCONTIPB-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.09
Rot. Bonds7

About [5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-3-(trifluoromethyl)pyrazol-1-yl] 3-methylbutanoate

[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-3-(trifluoromethyl)pyrazol-1-yl] 3-methylbutanoate (PubChem CID 91238727) has the molecular formula C20H23F3N2O5 and a molecular weight of 428.41 g/mol. Its IUPAC name is [5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-3-(trifluoromethyl)pyrazol-1-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-3-(trifluoromethyl)pyrazol-1-yl] 3-methylbutanoate
PubChem CID91238727
Molecular FormulaC20H23F3N2O5
Molecular Weight428.41 g/mol
Exact Mass428.16
IUPAC Name[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-3-(trifluoromethyl)pyrazol-1-yl] 3-methylbutanoate
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2OC(=O)CC(C)C)cc1OC1CCCO1
InChIInChI=1S/C20H23F3N2O5/c1-12(2)9-18(26)30-25-14(11-17(24-25)20(21,22)23)13-6-7-15(27-3)16(10-13)29-19-5-4-8-28-19/h6-7,10-12,19H,4-5,8-9H2,1-3H3
InChIKeyPLSLUWXCONTIPB-UHFFFAOYSA-N
XLogP4.09
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 11395869
2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]acetic acid
CID 21106837
2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]-N-phenylacetamide
CID 21106798
1-benzyl-5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-methylpyrazole
CID 11314519
ethyl 1-benzyl-5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazole-3-carboxylate
CID 21106863
N,N-diethyl-2-[3-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-1H-pyrazol-5-yl]acetamide
CID 91546462
1-[(2,3-difluorophenyl)methyl]-5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazole
CID 21106724
1-(2,3-dimethylphenyl)-3-ethyl-5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazole
CID 11269373
2-chloro-6-[5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-methylpyrazol-1-yl]pyridine
CID 11773572
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]ethanone
CID 11362524
4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]pyridine
CID 11175564
4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]aniline
CID 11257068

Frequently Asked Questions

What is the IUPAC name of [5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-3-(trifluoromethyl)pyrazol-1-yl] 3-methylbutanoate?
The IUPAC name of [5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-3-(trifluoromethyl)pyrazol-1-yl] 3-methylbutanoate (CID 91238727) is [5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-3-(trifluoromethyl)pyrazol-1-yl] 3-methylbutanoate.
What is the SMILES notation for [5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-3-(trifluoromethyl)pyrazol-1-yl] 3-methylbutanoate?
The canonical SMILES for [5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-3-(trifluoromethyl)pyrazol-1-yl] 3-methylbutanoate is COc1ccc(-c2cc(C(F)(F)F)nn2OC(=O)CC(C)C)cc1OC1CCCO1.
What is the InChIKey of [5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-3-(trifluoromethyl)pyrazol-1-yl] 3-methylbutanoate?
The InChIKey is PLSLUWXCONTIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O5/c1-12(2)9-18(26)30-25-14(11-17(24-25)20(21,22)23)13-6-7-15(27-3)16(10-13)29-19-5-4-8-28-19/h6-7,10-12,19H,4-5,8-9H2,1-3H3.
What are the key properties of [5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-3-(trifluoromethyl)pyrazol-1-yl] 3-methylbutanoate?
[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-3-(trifluoromethyl)pyrazol-1-yl] 3-methylbutanoate has a molecular weight of 428.41 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-3-(trifluoromethyl)pyrazol-1-yl] 3-methylbutanoate is sourced from PubChem (CID 91238727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).