N-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-methoxyethanamine

C11H19F2N3O — CID 66440319

IUPACN-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(C(C)C)c1C(F)F
InChIInChI=1S/C11H19F2N3O/c1-8(2)16-10(11(12)13)9(7-15-16)6-14-4-5-17-3/h7-8,11,14H,4-6H2,1-3H3
InChIKeyOXFLFCLZQIVERI-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.14
Rot. Bonds7

About N-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 66440319) has the molecular formula C11H19F2N3O and a molecular weight of 247.29 g/mol. Its IUPAC name is N-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID66440319
Molecular FormulaC11H19F2N3O
Molecular Weight247.29 g/mol
Exact Mass247.15
IUPAC NameN-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(C(C)C)c1C(F)F
InChIInChI=1S/C11H19F2N3O/c1-8(2)16-10(11(12)13)9(7-15-16)6-14-4-5-17-3/h7-8,11,14H,4-6H2,1-3H3
InChIKeyOXFLFCLZQIVERI-UHFFFAOYSA-N
XLogP2.14
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.14
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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Related Compounds

1-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]ethan-1-amine
CID 62729330
[3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]methanamine
CID 126844201
2-[4-(aminomethyl)-3-methyl-1H-pyrazol-1-yl]ethan-1-ol hydrochloride
CID 137951156
N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-ethoxyethanamine
CID 46986896
1-(2,2-Difluoroethyl)-3-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(2-methoxyethyl)urea
CID 56825755
1-(methoxymethyl)-N-methyl-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
CID 77094245
1-(2,2-difluoroethyl)-3-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(2-methoxyethyl)urea
CID 95572691
(3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2,5,5-tetramethyloxolan-3-amine
CID 97108447
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-(2-methylpropoxy)ethanamine
CID 119051602
N-((1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl)-2,2,2-trifluoroacetamide
CID 4437626
2-[4-Methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 58514586
2-[4-Methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 58514749

Frequently Asked Questions

What is the IUPAC name of N-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-methoxyethanamine (CID 66440319) is N-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cnn(C(C)C)c1C(F)F.
What is the InChIKey of N-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is OXFLFCLZQIVERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N3O/c1-8(2)16-10(11(12)13)9(7-15-16)6-14-4-5-17-3/h7-8,11,14H,4-6H2,1-3H3.
What are the key properties of N-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[5-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 247.29 g/mol, XLogP of 2.14, 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-propan-2-ylpyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66440319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).