1-(1-methylpyrazol-4-yl)-N-phenylmethoxymethanamine

C12H15N3O — CID 64974284

IUPAC1-(1-methylpyrazol-4-yl)-N-phenylmethoxymethanamine
SMILESCn1cc(CNOCc2ccccc2)cn1
InChIInChI=1S/C12H15N3O/c1-15-9-12(7-13-15)8-14-16-10-11-5-3-2-4-6-11/h2-7,9,14H,8,10H2,1H3
InChIKeySGSMRLLHMQBWBD-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.64
Rot. Bonds5

About 1-(1-methylpyrazol-4-yl)-N-phenylmethoxymethanamine

1-(1-methylpyrazol-4-yl)-N-phenylmethoxymethanamine (PubChem CID 64974284) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-N-phenylmethoxymethanamine.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-N-phenylmethoxymethanamine
PubChem CID64974284
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-(1-methylpyrazol-4-yl)-N-phenylmethoxymethanamine
SMILESCn1cc(CNOCc2ccccc2)cn1
InChIInChI=1S/C12H15N3O/c1-15-9-12(7-13-15)8-14-16-10-11-5-3-2-4-6-11/h2-7,9,14H,8,10H2,1H3
InChIKeySGSMRLLHMQBWBD-UHFFFAOYSA-N
XLogP1.64
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-N-phenylmethoxymethanamine?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-N-phenylmethoxymethanamine (CID 64974284) is 1-(1-methylpyrazol-4-yl)-N-phenylmethoxymethanamine.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-N-phenylmethoxymethanamine?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-N-phenylmethoxymethanamine is Cn1cc(CNOCc2ccccc2)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-N-phenylmethoxymethanamine?
The InChIKey is SGSMRLLHMQBWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-15-9-12(7-13-15)8-14-16-10-11-5-3-2-4-6-11/h2-7,9,14H,8,10H2,1H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-N-phenylmethoxymethanamine?
1-(1-methylpyrazol-4-yl)-N-phenylmethoxymethanamine has a molecular weight of 217.27 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-N-phenylmethoxymethanamine is sourced from PubChem (CID 64974284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).