N-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-2-(3-methyl-4-pyridinyl)ethanamine

C17H24N4O — CID 154761377

IUPACN-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-2-(3-methyl-4-pyridinyl)ethanamine
SMILESCc1cnccc1CCNC[C@H]1CCO[C@@H]1c1cnn(C)c1
InChIInChI=1S/C17H24N4O/c1-13-9-18-6-3-14(13)4-7-19-10-15-5-8-22-17(15)16-11-20-21(2)12-16/h3,6,9,11-12,15,17,19H,4-5,7-8,10H2,1-2H3/t15-,17+/m1/s1
InChIKeyXPXMBOLLNLSRPE-WBVHZDCISA-N
MW300.41 g/mol
LogP2.03
Rot. Bonds6

About N-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-2-(3-methyl-4-pyridinyl)ethanamine

N-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-2-(3-methyl-4-pyridinyl)ethanamine (PubChem CID 154761377) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is N-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-2-(3-methyl-4-pyridinyl)ethanamine.

Molecular Properties

Compound NameN-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-2-(3-methyl-4-pyridinyl)ethanamine
PubChem CID154761377
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC NameN-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-2-(3-methyl-4-pyridinyl)ethanamine
SMILESCc1cnccc1CCNC[C@H]1CCO[C@@H]1c1cnn(C)c1
InChIInChI=1S/C17H24N4O/c1-13-9-18-6-3-14(13)4-7-19-10-15-5-8-22-17(15)16-11-20-21(2)12-16/h3,6,9,11-12,15,17,19H,4-5,7-8,10H2,1-2H3/t15-,17+/m1/s1
InChIKeyXPXMBOLLNLSRPE-WBVHZDCISA-N
XLogP2.03
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.03
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-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-2-(3-methyl-4-pyridinyl)ethanamine?
The IUPAC name of N-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-2-(3-methyl-4-pyridinyl)ethanamine (CID 154761377) is N-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-2-(3-methyl-4-pyridinyl)ethanamine.
What is the SMILES notation for N-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-2-(3-methyl-4-pyridinyl)ethanamine?
The canonical SMILES for N-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-2-(3-methyl-4-pyridinyl)ethanamine is Cc1cnccc1CCNC[C@H]1CCO[C@@H]1c1cnn(C)c1.
What is the InChIKey of N-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-2-(3-methyl-4-pyridinyl)ethanamine?
The InChIKey is XPXMBOLLNLSRPE-WBVHZDCISA-N. The full InChI is InChI=1S/C17H24N4O/c1-13-9-18-6-3-14(13)4-7-19-10-15-5-8-22-17(15)16-11-20-21(2)12-16/h3,6,9,11-12,15,17,19H,4-5,7-8,10H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of N-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-2-(3-methyl-4-pyridinyl)ethanamine?
N-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-2-(3-methyl-4-pyridinyl)ethanamine has a molecular weight of 300.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]-2-(3-methyl-4-pyridinyl)ethanamine is sourced from PubChem (CID 154761377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).