tert-butyl 5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate

C15H19FN2O3 — CID 5028211

IUPACtert-butyl 5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate
SMILESCC1=NN(C(=O)OC(C)(C)C)C(O)(c2ccc(F)cc2)C1
InChIInChI=1S/C15H19FN2O3/c1-10-9-15(20,11-5-7-12(16)8-6-11)18(17-10)13(19)21-14(2,3)4/h5-8,20H,9H2,1-4H3
InChIKeyXNLIHMOMSHEMBL-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.99
Rot. Bonds1

About tert-butyl 5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate

tert-butyl 5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate (PubChem CID 5028211) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is tert-butyl 5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate
PubChem CID5028211
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Nametert-butyl 5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate
SMILESCC1=NN(C(=O)OC(C)(C)C)C(O)(c2ccc(F)cc2)C1
InChIInChI=1S/C15H19FN2O3/c1-10-9-15(20,11-5-7-12(16)8-6-11)18(17-10)13(19)21-14(2,3)4/h5-8,20H,9H2,1-4H3
InChIKeyXNLIHMOMSHEMBL-UHFFFAOYSA-N
XLogP2.99
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate (CID 5028211) is tert-butyl 5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate is CC1=NN(C(=O)OC(C)(C)C)C(O)(c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate?
The InChIKey is XNLIHMOMSHEMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-10-9-15(20,11-5-7-12(16)8-6-11)18(17-10)13(19)21-14(2,3)4/h5-8,20H,9H2,1-4H3.
What are the key properties of tert-butyl 5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate?
tert-butyl 5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-fluorophenyl)-5-hydroxy-3-methyl-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 5028211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).