N-methyl-1-(4-methylphenyl)-5-(oxiran-2-yl)pyrazol-4-amine

C13H15N3O — CID 143818676

IUPACN-methyl-1-(4-methylphenyl)-5-(oxiran-2-yl)pyrazol-4-amine
SMILESCNc1cnn(-c2ccc(C)cc2)c1C1CO1
InChIInChI=1S/C13H15N3O/c1-9-3-5-10(6-4-9)16-13(12-8-17-12)11(14-2)7-15-16/h3-7,12,14H,8H2,1-2H3
InChIKeyMEHRCZWEXCAQEU-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.29
Rot. Bonds3

About N-methyl-1-(4-methylphenyl)-5-(oxiran-2-yl)pyrazol-4-amine

N-methyl-1-(4-methylphenyl)-5-(oxiran-2-yl)pyrazol-4-amine (PubChem CID 143818676) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is N-methyl-1-(4-methylphenyl)-5-(oxiran-2-yl)pyrazol-4-amine.

Molecular Properties

Compound NameN-methyl-1-(4-methylphenyl)-5-(oxiran-2-yl)pyrazol-4-amine
PubChem CID143818676
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC NameN-methyl-1-(4-methylphenyl)-5-(oxiran-2-yl)pyrazol-4-amine
SMILESCNc1cnn(-c2ccc(C)cc2)c1C1CO1
InChIInChI=1S/C13H15N3O/c1-9-3-5-10(6-4-9)16-13(12-8-17-12)11(14-2)7-15-16/h3-7,12,14H,8H2,1-2H3
InChIKeyMEHRCZWEXCAQEU-UHFFFAOYSA-N
XLogP2.29
TPSA42.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-methylphenyl)-5-(oxiran-2-yl)pyrazol-4-amine?
The IUPAC name of N-methyl-1-(4-methylphenyl)-5-(oxiran-2-yl)pyrazol-4-amine (CID 143818676) is N-methyl-1-(4-methylphenyl)-5-(oxiran-2-yl)pyrazol-4-amine.
What is the SMILES notation for N-methyl-1-(4-methylphenyl)-5-(oxiran-2-yl)pyrazol-4-amine?
The canonical SMILES for N-methyl-1-(4-methylphenyl)-5-(oxiran-2-yl)pyrazol-4-amine is CNc1cnn(-c2ccc(C)cc2)c1C1CO1.
What is the InChIKey of N-methyl-1-(4-methylphenyl)-5-(oxiran-2-yl)pyrazol-4-amine?
The InChIKey is MEHRCZWEXCAQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-9-3-5-10(6-4-9)16-13(12-8-17-12)11(14-2)7-15-16/h3-7,12,14H,8H2,1-2H3.
What are the key properties of N-methyl-1-(4-methylphenyl)-5-(oxiran-2-yl)pyrazol-4-amine?
N-methyl-1-(4-methylphenyl)-5-(oxiran-2-yl)pyrazol-4-amine has a molecular weight of 229.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-methylphenyl)-5-(oxiran-2-yl)pyrazol-4-amine is sourced from PubChem (CID 143818676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).