6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine

C13H15N3O2 — CID 39756632

IUPAC6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1cc(CNc2cc3c(cc2C)OCO3)n[nH]1
InChIInChI=1S/C13H15N3O2/c1-8-3-12-13(18-7-17-12)5-11(8)14-6-10-4-9(2)15-16-10/h3-5,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyNMPKZFLAHGJRJU-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.37
Rot. Bonds3

About 6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine

6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 39756632) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine
PubChem CID39756632
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1cc(CNc2cc3c(cc2C)OCO3)n[nH]1
InChIInChI=1S/C13H15N3O2/c1-8-3-12-13(18-7-17-12)5-11(8)14-6-10-4-9(2)15-16-10/h3-5,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyNMPKZFLAHGJRJU-UHFFFAOYSA-N
XLogP2.37
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine (CID 39756632) is 6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine is Cc1cc(CNc2cc3c(cc2C)OCO3)n[nH]1.
What is the InChIKey of 6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is NMPKZFLAHGJRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8-3-12-13(18-7-17-12)5-11(8)14-6-10-4-9(2)15-16-10/h3-5,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine?
6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 245.28 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 39756632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).