2-[3-(aminomethyl)phenyl]-5-methyl-4H-pyrazol-3-one

C11H13N3O — CID 82506511

IUPAC2-[3-(aminomethyl)phenyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2cccc(CN)c2)C(=O)C1
InChIInChI=1S/C11H13N3O/c1-8-5-11(15)14(13-8)10-4-2-3-9(6-10)7-12/h2-4,6H,5,7,12H2,1H3
InChIKeyHZHJWRPDBCQRNZ-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.26
Rot. Bonds2

About 2-[3-(aminomethyl)phenyl]-5-methyl-4H-pyrazol-3-one

2-[3-(aminomethyl)phenyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 82506511) has the molecular formula C11H13N3O and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]-5-methyl-4H-pyrazol-3-one
PubChem CID82506511
Molecular FormulaC11H13N3O
Molecular Weight203.24 g/mol
Exact Mass203.11
IUPAC Name2-[3-(aminomethyl)phenyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2cccc(CN)c2)C(=O)C1
InChIInChI=1S/C11H13N3O/c1-8-5-11(15)14(13-8)10-4-2-3-9(6-10)7-12/h2-4,6H,5,7,12H2,1H3
InChIKeyHZHJWRPDBCQRNZ-UHFFFAOYSA-N
XLogP1.26
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-(3-methylsulfanylphenyl)-4H-pyrazol-3-one
CID 10214499
N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]acetamide
CID 820347
5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one;5-methyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 162161997
2-[4-(chloromethyl)phenyl]-5-methyl-4H-pyrazol-3-one
CID 139771879
2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride
CID 74892069
2-(4-bromophenyl)-5-methyl-4H-pyrazol-3-one
CID 1201017
5-methyl-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)-4H-pyrazol-3-one
CID 51036993
N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46957520
3-[3-(aminomethyl)phenyl]-1-ethylimidazolidine-2,4-dione
CID 80578981
1-[3-(aminomethyl)phenyl]pyrrolidin-2-one;hydrochloride
CID 68967881
2-(4-ethoxyphenyl)-5-methyl-4H-pyrazol-3-one
CID 10236105
1-[3-(aminomethyl)phenyl]-3-methylbenzimidazol-2-one
CID 82513929

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-[3-(aminomethyl)phenyl]-5-methyl-4H-pyrazol-3-one (CID 82506511) is 2-[3-(aminomethyl)phenyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2cccc(CN)c2)C(=O)C1.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is HZHJWRPDBCQRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-8-5-11(15)14(13-8)10-4-2-3-9(6-10)7-12/h2-4,6H,5,7,12H2,1H3.
What are the key properties of 2-[3-(aminomethyl)phenyl]-5-methyl-4H-pyrazol-3-one?
2-[3-(aminomethyl)phenyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 203.24 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 82506511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).