5-[4-(2-methylpropyl)phenyl]-1,2-dihydropyrazol-3-one

C13H16N2O — CID 599736

IUPAC5-[4-(2-methylpropyl)phenyl]-1,2-dihydropyrazol-3-one
SMILESCC(C)Cc1ccc(-c2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C13H16N2O/c1-9(2)7-10-3-5-11(6-4-10)12-8-13(16)15-14-12/h3-6,8-9H,7H2,1-2H3,(H2,14,15,16)
InChIKeyAXPYVDKDSBGYSR-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.57
Rot. Bonds3

About 5-[4-(2-methylpropyl)phenyl]-1,2-dihydropyrazol-3-one

5-[4-(2-methylpropyl)phenyl]-1,2-dihydropyrazol-3-one (PubChem CID 599736) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-[4-(2-methylpropyl)phenyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[4-(2-methylpropyl)phenyl]-1,2-dihydropyrazol-3-one
PubChem CID599736
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name5-[4-(2-methylpropyl)phenyl]-1,2-dihydropyrazol-3-one
SMILESCC(C)Cc1ccc(-c2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C13H16N2O/c1-9(2)7-10-3-5-11(6-4-10)12-8-13(16)15-14-12/h3-6,8-9H,7H2,1-2H3,(H2,14,15,16)
InChIKeyAXPYVDKDSBGYSR-UHFFFAOYSA-N
XLogP2.57
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methylpropyl)phenyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[4-(2-methylpropyl)phenyl]-1,2-dihydropyrazol-3-one (CID 599736) is 5-[4-(2-methylpropyl)phenyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[4-(2-methylpropyl)phenyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[4-(2-methylpropyl)phenyl]-1,2-dihydropyrazol-3-one is CC(C)Cc1ccc(-c2cc(=O)[nH][nH]2)cc1.
What is the InChIKey of 5-[4-(2-methylpropyl)phenyl]-1,2-dihydropyrazol-3-one?
The InChIKey is AXPYVDKDSBGYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9(2)7-10-3-5-11(6-4-10)12-8-13(16)15-14-12/h3-6,8-9H,7H2,1-2H3,(H2,14,15,16).
What are the key properties of 5-[4-(2-methylpropyl)phenyl]-1,2-dihydropyrazol-3-one?
5-[4-(2-methylpropyl)phenyl]-1,2-dihydropyrazol-3-one has a molecular weight of 216.28 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methylpropyl)phenyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 599736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).