5-amino-2-[2-(4-methylphenyl)ethyl]-4H-pyrazol-3-one

C12H15N3O — CID 131881019

IUPAC5-amino-2-[2-(4-methylphenyl)ethyl]-4H-pyrazol-3-one
SMILESCc1ccc(CCN2N=C(N)CC2=O)cc1
InChIInChI=1S/C12H15N3O/c1-9-2-4-10(5-3-9)6-7-15-12(16)8-11(13)14-15/h2-5H,6-8H2,1H3,(H2,13,14)
InChIKeyQHHOSZJDMAXRCS-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.04
Rot. Bonds3

About 5-amino-2-[2-(4-methylphenyl)ethyl]-4H-pyrazol-3-one

5-amino-2-[2-(4-methylphenyl)ethyl]-4H-pyrazol-3-one (PubChem CID 131881019) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 5-amino-2-[2-(4-methylphenyl)ethyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-amino-2-[2-(4-methylphenyl)ethyl]-4H-pyrazol-3-one
PubChem CID131881019
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name5-amino-2-[2-(4-methylphenyl)ethyl]-4H-pyrazol-3-one
SMILESCc1ccc(CCN2N=C(N)CC2=O)cc1
InChIInChI=1S/C12H15N3O/c1-9-2-4-10(5-3-9)6-7-15-12(16)8-11(13)14-15/h2-5H,6-8H2,1H3,(H2,13,14)
InChIKeyQHHOSZJDMAXRCS-UHFFFAOYSA-N
XLogP1.04
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-cyclopropyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one
CID 63353065
2-[2-(4-aminophenyl)ethyl]-4H-pyrazol-3-one
CID 141069345
5,6-diamino-3-methyl-1-[2-(4-methylphenyl)ethyl]pyrimidine-2,4-dione
CID 18334315
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CID 105133851
[1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681654
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CID 142847870
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CID 43519640

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(4-methylphenyl)ethyl]-4H-pyrazol-3-one?
The IUPAC name of 5-amino-2-[2-(4-methylphenyl)ethyl]-4H-pyrazol-3-one (CID 131881019) is 5-amino-2-[2-(4-methylphenyl)ethyl]-4H-pyrazol-3-one.
What is the SMILES notation for 5-amino-2-[2-(4-methylphenyl)ethyl]-4H-pyrazol-3-one?
The canonical SMILES for 5-amino-2-[2-(4-methylphenyl)ethyl]-4H-pyrazol-3-one is Cc1ccc(CCN2N=C(N)CC2=O)cc1.
What is the InChIKey of 5-amino-2-[2-(4-methylphenyl)ethyl]-4H-pyrazol-3-one?
The InChIKey is QHHOSZJDMAXRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-9-2-4-10(5-3-9)6-7-15-12(16)8-11(13)14-15/h2-5H,6-8H2,1H3,(H2,13,14).
What are the key properties of 5-amino-2-[2-(4-methylphenyl)ethyl]-4H-pyrazol-3-one?
5-amino-2-[2-(4-methylphenyl)ethyl]-4H-pyrazol-3-one has a molecular weight of 217.27 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(4-methylphenyl)ethyl]-4H-pyrazol-3-one is sourced from PubChem (CID 131881019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).