5-cyclopropyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one

C14H16N2O — CID 63353065

IUPAC5-cyclopropyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one
SMILESCc1ccc(CN2N=C(C3CC3)CC2=O)cc1
InChIInChI=1S/C14H16N2O/c1-10-2-4-11(5-3-10)9-16-14(17)8-13(15-16)12-6-7-12/h2-5,12H,6-9H2,1H3
InChIKeyJZHQJXVOIUDVIC-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.49
Rot. Bonds3

About 5-cyclopropyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one

5-cyclopropyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one (PubChem CID 63353065) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 5-cyclopropyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-cyclopropyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one
PubChem CID63353065
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name5-cyclopropyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one
SMILESCc1ccc(CN2N=C(C3CC3)CC2=O)cc1
InChIInChI=1S/C14H16N2O/c1-10-2-4-11(5-3-10)9-16-14(17)8-13(15-16)12-6-7-12/h2-5,12H,6-9H2,1H3
InChIKeyJZHQJXVOIUDVIC-UHFFFAOYSA-N
XLogP2.49
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one?
The IUPAC name of 5-cyclopropyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one (CID 63353065) is 5-cyclopropyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one.
What is the SMILES notation for 5-cyclopropyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one?
The canonical SMILES for 5-cyclopropyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one is Cc1ccc(CN2N=C(C3CC3)CC2=O)cc1.
What is the InChIKey of 5-cyclopropyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one?
The InChIKey is JZHQJXVOIUDVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-10-2-4-11(5-3-10)9-16-14(17)8-13(15-16)12-6-7-12/h2-5,12H,6-9H2,1H3.
What are the key properties of 5-cyclopropyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one?
5-cyclopropyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one has a molecular weight of 228.30 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one is sourced from PubChem (CID 63353065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).