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

C12H11F3N2O3 — CID 2933270

IUPACmethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCOC(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O3/c1-20-10(18)17-11(19,12(13,14)15)7-9(16-17)8-5-3-2-4-6-8/h2-6,19H,7H2,1H3
InChIKeyKBLBPNMXNOXIFH-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.11
Rot. Bonds1

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

methyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (PubChem CID 2933270) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.22 g/mol. Its IUPAC name is methyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
PubChem CID2933270
Molecular FormulaC12H11F3N2O3
Molecular Weight288.22 g/mol
Exact Mass288.07
IUPAC Namemethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCOC(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O3/c1-20-10(18)17-11(19,12(13,14)15)7-9(16-17)8-5-3-2-4-6-8/h2-6,19H,7H2,1H3
InChIKeyKBLBPNMXNOXIFH-UHFFFAOYSA-N
XLogP2.11
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The IUPAC name of methyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (CID 2933270) is methyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The canonical SMILES for methyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is COC(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F.
What is the InChIKey of methyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The InChIKey is KBLBPNMXNOXIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-20-10(18)17-11(19,12(13,14)15)7-9(16-17)8-5-3-2-4-6-8/h2-6,19H,7H2,1H3.
What are the key properties of methyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
methyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate has a molecular weight of 288.22 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 2933270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).