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

C16H22N2O3 — CID 3131606

IUPACtert-butyl 5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazole-1-carboxylate
SMILESCC1=NN(C(=O)OC(C)(C)C)C(O)(c2ccc(C)cc2)C1
InChIInChI=1S/C16H22N2O3/c1-11-6-8-13(9-7-11)16(20)10-12(2)17-18(16)14(19)21-15(3,4)5/h6-9,20H,10H2,1-5H3
InChIKeyXZXKFSJGLQYDGY-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.16
Rot. Bonds1

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

tert-butyl 5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazole-1-carboxylate (PubChem CID 3131606) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl 5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazole-1-carboxylate
PubChem CID3131606
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl 5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazole-1-carboxylate
SMILESCC1=NN(C(=O)OC(C)(C)C)C(O)(c2ccc(C)cc2)C1
InChIInChI=1S/C16H22N2O3/c1-11-6-8-13(9-7-11)16(20)10-12(2)17-18(16)14(19)21-15(3,4)5/h6-9,20H,10H2,1-5H3
InChIKeyXZXKFSJGLQYDGY-UHFFFAOYSA-N
XLogP3.16
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazole-1-carboxylate (CID 3131606) is tert-butyl 5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazole-1-carboxylate is CC1=NN(C(=O)OC(C)(C)C)C(O)(c2ccc(C)cc2)C1.
What is the InChIKey of tert-butyl 5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazole-1-carboxylate?
The InChIKey is XZXKFSJGLQYDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-6-8-13(9-7-11)16(20)10-12(2)17-18(16)14(19)21-15(3,4)5/h6-9,20H,10H2,1-5H3.
What are the key properties of tert-butyl 5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazole-1-carboxylate?
tert-butyl 5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazole-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-hydroxy-3-methyl-5-(4-methylphenyl)-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 3131606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).