(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone

C15H20N2O2 — CID 3101234

IUPAC(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone
SMILESCC1=NN(C(=O)c2ccccc2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C15H20N2O2/c1-11-10-15(19,14(2,3)4)17(16-11)13(18)12-8-6-5-7-9-12/h5-9,19H,10H2,1-4H3
InChIKeyNQDLENDRWCUJOH-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.64
Rot. Bonds1

About (5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone

(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone (PubChem CID 3101234) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone
PubChem CID3101234
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone
SMILESCC1=NN(C(=O)c2ccccc2)C(O)(C(C)(C)C)C1
InChIInChI=1S/C15H20N2O2/c1-11-10-15(19,14(2,3)4)17(16-11)13(18)12-8-6-5-7-9-12/h5-9,19H,10H2,1-4H3
InChIKeyNQDLENDRWCUJOH-UHFFFAOYSA-N
XLogP2.64
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone?
The IUPAC name of (5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone (CID 3101234) is (5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone.
What is the SMILES notation for (5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone?
The canonical SMILES for (5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone is CC1=NN(C(=O)c2ccccc2)C(O)(C(C)(C)C)C1.
What is the InChIKey of (5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone?
The InChIKey is NQDLENDRWCUJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11-10-15(19,14(2,3)4)17(16-11)13(18)12-8-6-5-7-9-12/h5-9,19H,10H2,1-4H3.
What are the key properties of (5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone?
(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone has a molecular weight of 260.34 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone is sourced from PubChem (CID 3101234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).