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

C15H19F2N3O — CID 66440673

IUPACN-[[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(-c2ccccc2C)c1C(F)F
InChIInChI=1S/C15H19F2N3O/c1-11-5-3-4-6-13(11)20-14(15(16)17)12(10-19-20)9-18-7-8-21-2/h3-6,10,15,18H,7-9H2,1-2H3
InChIKeyNSZCKWPSLPSNGV-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.85
Rot. Bonds7

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

N-[[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 66440673) has the molecular formula C15H19F2N3O and a molecular weight of 295.33 g/mol. Its IUPAC name is N-[[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID66440673
Molecular FormulaC15H19F2N3O
Molecular Weight295.33 g/mol
Exact Mass295.15
IUPAC NameN-[[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(-c2ccccc2C)c1C(F)F
InChIInChI=1S/C15H19F2N3O/c1-11-5-3-4-6-13(11)20-14(15(16)17)12(10-19-20)9-18-7-8-21-2/h3-6,10,15,18H,7-9H2,1-2H3
InChIKeyNSZCKWPSLPSNGV-UHFFFAOYSA-N
XLogP2.85
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.85
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-[[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-2-methoxyethanamine (CID 66440673) is N-[[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cnn(-c2ccccc2C)c1C(F)F.
What is the InChIKey of N-[[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is NSZCKWPSLPSNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O/c1-11-5-3-4-6-13(11)20-14(15(16)17)12(10-19-20)9-18-7-8-21-2/h3-6,10,15,18H,7-9H2,1-2H3.
What are the key properties of N-[[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 295.33 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66440673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).