methyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate

C14H13F3N2O2 — CID 139218876

IUPACmethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate
SMILESCOC(=O)CCc1cc(C(F)(F)F)n(-c2ccccc2)n1
InChIInChI=1S/C14H13F3N2O2/c1-21-13(20)8-7-10-9-12(14(15,16)17)19(18-10)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyRYDVNQZKRRJSEU-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.00
Rot. Bonds4

About methyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate

methyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate (PubChem CID 139218876) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is methyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate
PubChem CID139218876
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Namemethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate
SMILESCOC(=O)CCc1cc(C(F)(F)F)n(-c2ccccc2)n1
InChIInChI=1S/C14H13F3N2O2/c1-21-13(20)8-7-10-9-12(14(15,16)17)19(18-10)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyRYDVNQZKRRJSEU-UHFFFAOYSA-N
XLogP3.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)propanoate
CID 659509
2-(1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 16771504
2-{3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}acetic acid
CID 16773898
Ethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate
CID 139218877
3-[5-Phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic acid
CID 177693249
Ethyl 2-[5-(3,5-dimethylpyrazol-1-yl)-2-fluorophenyl]-2,2-difluoroacetate
CID 162398156
1-(4-Fluorophenyl)-1,4,5,6-tetrahydro-3-cyclopentapyrazole-hexanoic acid methyl ester
CID 14576184
3,4,5,6-tetrahydro-7-methoxy-2-[[1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2H-azepine
CID 18800828
[7-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-7-oxoheptyl] N-tert-butylcarbamate
CID 53987153
2-[2-Phenyl-5-(trifluoromethyl)pyrazol-3-yl]acetic acid
CID 59239992
Ethyl[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetate
CID 60652879
3,5-Dimethyl-1-(alpha,alpha,alpha-trifluoro-m-tolyl)-pyrazol-4-acetic acid ethyl ester
CID 70546961

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate?
The IUPAC name of methyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate (CID 139218876) is methyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate?
The canonical SMILES for methyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate is COC(=O)CCc1cc(C(F)(F)F)n(-c2ccccc2)n1.
What is the InChIKey of methyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate?
The InChIKey is RYDVNQZKRRJSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-21-13(20)8-7-10-9-12(14(15,16)17)19(18-10)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3.
What are the key properties of methyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate?
methyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate has a molecular weight of 298.26 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate is sourced from PubChem (CID 139218876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).