methyl 2-(4-methoxyphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate

C13H13F3N2O3 — CID 90159005

IUPACmethyl 2-(4-methoxyphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate
SMILESCOC(=O)C1CC(C(F)(F)F)=NN1c1ccc(OC)cc1
InChIInChI=1S/C13H13F3N2O3/c1-20-9-5-3-8(4-6-9)18-10(12(19)21-2)7-11(17-18)13(14,15)16/h3-6,10H,7H2,1-2H3
InChIKeyWECMWXJTMALHID-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.37
Rot. Bonds3

About methyl 2-(4-methoxyphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate

methyl 2-(4-methoxyphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate (PubChem CID 90159005) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is methyl 2-(4-methoxyphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methoxyphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate
PubChem CID90159005
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Namemethyl 2-(4-methoxyphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate
SMILESCOC(=O)C1CC(C(F)(F)F)=NN1c1ccc(OC)cc1
InChIInChI=1S/C13H13F3N2O3/c1-20-9-5-3-8(4-6-9)18-10(12(19)21-2)7-11(17-18)13(14,15)16/h3-6,10H,7H2,1-2H3
InChIKeyWECMWXJTMALHID-UHFFFAOYSA-N
XLogP2.37
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Methoxy)phenyl-3-methyl-5-pyrazolone
CID 124732
5-Methyl-2-[4-(trifluoromethoxy)phenyl]-2,4-dihydro-3H-pyrazol-3-one
CID 14231239
ethyl (2R)-3,3,3-trifluoro-2-(4-methoxyanilino)propanoate
CID 11196669
2-(4-Methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydropyridazin-3(2H)-one
CID 44134179
Ethyl 1-(4-methoxyphenyl)-3-(trifluoromethyl)aziridine-2-carboxylate
CID 72952545
Methyl 5-(1-fluoroethenyl)-1-(4-methoxyphenyl)-5-methyl-4H-pyrazole-3-carboxylate
CID 91711064
2-(4-Methoxyphenyl)-5-(trifluoromethyl)pyrazole-3,4-dione
CID 15351197
methyl (2Z)-3,3,3-trifluoro-2-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]propanoate
CID 44139976
1-(4-Difluoromethoxy-phenyl)-3-((E)-3-dimethylamino-acryloyl)-1H-pyridazin-4-one
CID 59369978
N-methyl-N-[4-(trifluoromethoxy)phenyl]glycine
CID 59666275
Ethyl-N-methyl-N-[4-(trifluoromethoxy)phenyl]glycinate
CID 59666294
Methyl 3,3,3-trifluoro-2-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]propanoate
CID 66701429

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxyphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of methyl 2-(4-methoxyphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate (CID 90159005) is methyl 2-(4-methoxyphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for methyl 2-(4-methoxyphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for methyl 2-(4-methoxyphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate is COC(=O)C1CC(C(F)(F)F)=NN1c1ccc(OC)cc1.
What is the InChIKey of methyl 2-(4-methoxyphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is WECMWXJTMALHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-20-9-5-3-8(4-6-9)18-10(12(19)21-2)7-11(17-18)13(14,15)16/h3-6,10H,7H2,1-2H3.
What are the key properties of methyl 2-(4-methoxyphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate?
methyl 2-(4-methoxyphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 302.25 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxyphenyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 90159005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).