N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-pyrrolidin-1-ylethanamine

C12H22N4O — CID 114255041

IUPACN-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-pyrrolidin-1-ylethanamine
SMILESCOc1cc(CNCCN2CCCC2)nn1C
InChIInChI=1S/C12H22N4O/c1-15-12(17-2)9-11(14-15)10-13-5-8-16-6-3-4-7-16/h9,13H,3-8,10H2,1-2H3
InChIKeyQRZAYQIYKNCPSH-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.61
Rot. Bonds6

About N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-pyrrolidin-1-ylethanamine

N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-pyrrolidin-1-ylethanamine (PubChem CID 114255041) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-pyrrolidin-1-ylethanamine
PubChem CID114255041
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC NameN-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-pyrrolidin-1-ylethanamine
SMILESCOc1cc(CNCCN2CCCC2)nn1C
InChIInChI=1S/C12H22N4O/c1-15-12(17-2)9-11(14-15)10-13-5-8-16-6-3-4-7-16/h9,13H,3-8,10H2,1-2H3
InChIKeyQRZAYQIYKNCPSH-UHFFFAOYSA-N
XLogP0.61
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-pyrrolidin-1-ylethanamine (CID 114255041) is N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-pyrrolidin-1-ylethanamine is COc1cc(CNCCN2CCCC2)nn1C.
What is the InChIKey of N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-pyrrolidin-1-ylethanamine?
The InChIKey is QRZAYQIYKNCPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-15-12(17-2)9-11(14-15)10-13-5-8-16-6-3-4-7-16/h9,13H,3-8,10H2,1-2H3.
What are the key properties of N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-pyrrolidin-1-ylethanamine?
N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-pyrrolidin-1-ylethanamine has a molecular weight of 238.33 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 114255041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).