ethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate

C13H13F3N2O3 — CID 2869583

IUPACethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCOC(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c1-2-21-11(19)18-12(20,13(14,15)16)8-10(17-18)9-6-4-3-5-7-9/h3-7,20H,2,8H2,1H3
InChIKeyGGFPFBNRESJPTF-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.50
Rot. Bonds2

About ethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate

ethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (PubChem CID 2869583) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is ethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
PubChem CID2869583
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Nameethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCOC(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c1-2-21-11(19)18-12(20,13(14,15)16)8-10(17-18)9-6-4-3-5-7-9/h3-7,20H,2,8H2,1H3
InChIKeyGGFPFBNRESJPTF-UHFFFAOYSA-N
XLogP2.50
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carboxylate
CID 2930958
methyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carboxylate
CID 2933270
5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylic acid ethyl ester
CID 3152310
3-(4-Ethyl-phenyl)-5-hydroxy-5-trifluoromethyl-4,5-dihydro-pyrazole-1-carboxylic acid methyl ester
CID 3152320
cyclopropyl[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 3147074
ethyl 5-(1,1-difluoroethyl)-5-hydroxy-3-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate
CID 2958784
1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
CID 2869417
5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide
CID 24888095
5-Hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carbaldehyde
CID 595422
3-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-oxopropanenitrile
CID 2992284
ethyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carboxylate
CID 5014218
Ethyl 4,5-dihydro-5-hydroxy-beta-oxo-3-phenyl-5-(trifluoromethyl)-1h-pyrazole-1-propanoate
CID 129840651

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The IUPAC name of ethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (CID 2869583) is ethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is CCOC(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F.
What is the InChIKey of ethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The InChIKey is GGFPFBNRESJPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-2-21-11(19)18-12(20,13(14,15)16)8-10(17-18)9-6-4-3-5-7-9/h3-7,20H,2,8H2,1H3.
What are the key properties of ethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
ethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate has a molecular weight of 302.25 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 2869583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).