N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(oxolan-2-yl)ethanamine

C14H25N3O — CID 54893236

IUPACN-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(oxolan-2-yl)ethanamine
SMILESCC(C)c1nn(C)cc1CNCCC1CCCO1
InChIInChI=1S/C14H25N3O/c1-11(2)14-12(10-17(3)16-14)9-15-7-6-13-5-4-8-18-13/h10-11,13,15H,4-9H2,1-3H3
InChIKeyPUFUNRGWHCCYSU-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.20
Rot. Bonds6

About N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(oxolan-2-yl)ethanamine

N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(oxolan-2-yl)ethanamine (PubChem CID 54893236) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(oxolan-2-yl)ethanamine
PubChem CID54893236
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC NameN-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(oxolan-2-yl)ethanamine
SMILESCC(C)c1nn(C)cc1CNCCC1CCCO1
InChIInChI=1S/C14H25N3O/c1-11(2)14-12(10-17(3)16-14)9-15-7-6-13-5-4-8-18-13/h10-11,13,15H,4-9H2,1-3H3
InChIKeyPUFUNRGWHCCYSU-UHFFFAOYSA-N
XLogP2.20
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(oxolan-2-yl)ethanamine (CID 54893236) is N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(oxolan-2-yl)ethanamine is CC(C)c1nn(C)cc1CNCCC1CCCO1.
What is the InChIKey of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(oxolan-2-yl)ethanamine?
The InChIKey is PUFUNRGWHCCYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-11(2)14-12(10-17(3)16-14)9-15-7-6-13-5-4-8-18-13/h10-11,13,15H,4-9H2,1-3H3.
What are the key properties of N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(oxolan-2-yl)ethanamine?
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(oxolan-2-yl)ethanamine has a molecular weight of 251.37 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 54893236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).