3-amino-2-[(3-methylphenyl)methyl]-1H-pyrazol-5-one

C11H13N3O — CID 63274874

IUPAC3-amino-2-[(3-methylphenyl)methyl]-1H-pyrazol-5-one
SMILESCc1cccc(Cn2[nH]c(=O)cc2N)c1
InChIInChI=1S/C11H13N3O/c1-8-3-2-4-9(5-8)7-14-10(12)6-11(15)13-14/h2-6H,7,12H2,1H3,(H,13,15)
InChIKeyAQAFRQOHSGUNCH-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.12
Rot. Bonds2

About 3-amino-2-[(3-methylphenyl)methyl]-1H-pyrazol-5-one

3-amino-2-[(3-methylphenyl)methyl]-1H-pyrazol-5-one (PubChem CID 63274874) has the molecular formula C11H13N3O and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-amino-2-[(3-methylphenyl)methyl]-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-amino-2-[(3-methylphenyl)methyl]-1H-pyrazol-5-one
PubChem CID63274874
Molecular FormulaC11H13N3O
Molecular Weight203.24 g/mol
Exact Mass203.11
IUPAC Name3-amino-2-[(3-methylphenyl)methyl]-1H-pyrazol-5-one
SMILESCc1cccc(Cn2[nH]c(=O)cc2N)c1
InChIInChI=1S/C11H13N3O/c1-8-3-2-4-9(5-8)7-14-10(12)6-11(15)13-14/h2-6H,7,12H2,1H3,(H,13,15)
InChIKeyAQAFRQOHSGUNCH-UHFFFAOYSA-N
XLogP1.12
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(3-methylphenyl)methyl]-1H-pyrazol-5-one?
The IUPAC name of 3-amino-2-[(3-methylphenyl)methyl]-1H-pyrazol-5-one (CID 63274874) is 3-amino-2-[(3-methylphenyl)methyl]-1H-pyrazol-5-one.
What is the SMILES notation for 3-amino-2-[(3-methylphenyl)methyl]-1H-pyrazol-5-one?
The canonical SMILES for 3-amino-2-[(3-methylphenyl)methyl]-1H-pyrazol-5-one is Cc1cccc(Cn2[nH]c(=O)cc2N)c1.
What is the InChIKey of 3-amino-2-[(3-methylphenyl)methyl]-1H-pyrazol-5-one?
The InChIKey is AQAFRQOHSGUNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-8-3-2-4-9(5-8)7-14-10(12)6-11(15)13-14/h2-6H,7,12H2,1H3,(H,13,15).
What are the key properties of 3-amino-2-[(3-methylphenyl)methyl]-1H-pyrazol-5-one?
3-amino-2-[(3-methylphenyl)methyl]-1H-pyrazol-5-one has a molecular weight of 203.24 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(3-methylphenyl)methyl]-1H-pyrazol-5-one is sourced from PubChem (CID 63274874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).