2-(4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one

C13H16N2O — CID 43084359

IUPAC2-(4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one
SMILESCc1ccc(N2N=C(C(C)C)CC2=O)cc1
InChIInChI=1S/C13H16N2O/c1-9(2)12-8-13(16)15(14-12)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
InChIKeyYTBSRBMZFXEHOM-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.74
Rot. Bonds2

About 2-(4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one

2-(4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one (PubChem CID 43084359) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one
PubChem CID43084359
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-(4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one
SMILESCc1ccc(N2N=C(C(C)C)CC2=O)cc1
InChIInChI=1S/C13H16N2O/c1-9(2)12-8-13(16)15(14-12)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
InChIKeyYTBSRBMZFXEHOM-UHFFFAOYSA-N
XLogP2.74
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one?
The IUPAC name of 2-(4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one (CID 43084359) is 2-(4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one?
The canonical SMILES for 2-(4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one is Cc1ccc(N2N=C(C(C)C)CC2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one?
The InChIKey is YTBSRBMZFXEHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9(2)12-8-13(16)15(14-12)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3.
What are the key properties of 2-(4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one?
2-(4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one has a molecular weight of 216.28 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one is sourced from PubChem (CID 43084359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).