N-[[1-butan-2-yl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine

C12H21F2N3O — CID 66440142

IUPACN-[[1-butan-2-yl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCCC(C)n1ncc(CNCCOC)c1C(F)F
InChIInChI=1S/C12H21F2N3O/c1-4-9(2)17-11(12(13)14)10(8-16-17)7-15-5-6-18-3/h8-9,12,15H,4-7H2,1-3H3
InChIKeyXCLCNEAUVJAWOU-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.53
Rot. Bonds8

About N-[[1-butan-2-yl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-butan-2-yl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 66440142) has the molecular formula C12H21F2N3O and a molecular weight of 261.32 g/mol. Its IUPAC name is N-[[1-butan-2-yl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-butan-2-yl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID66440142
Molecular FormulaC12H21F2N3O
Molecular Weight261.32 g/mol
Exact Mass261.17
IUPAC NameN-[[1-butan-2-yl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCCC(C)n1ncc(CNCCOC)c1C(F)F
InChIInChI=1S/C12H21F2N3O/c1-4-9(2)17-11(12(13)14)10(8-16-17)7-15-5-6-18-3/h8-9,12,15H,4-7H2,1-3H3
InChIKeyXCLCNEAUVJAWOU-UHFFFAOYSA-N
XLogP2.53
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.53
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-butan-2-yl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-butan-2-yl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine (CID 66440142) is N-[[1-butan-2-yl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-butan-2-yl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-butan-2-yl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine is CCC(C)n1ncc(CNCCOC)c1C(F)F.
What is the InChIKey of N-[[1-butan-2-yl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is XCLCNEAUVJAWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3O/c1-4-9(2)17-11(12(13)14)10(8-16-17)7-15-5-6-18-3/h8-9,12,15H,4-7H2,1-3H3.
What are the key properties of N-[[1-butan-2-yl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-butan-2-yl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 261.32 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-butan-2-yl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66440142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).