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

C8H13F2N3O — CID 66442659

IUPACN-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn[nH]c1C(F)F
InChIInChI=1S/C8H13F2N3O/c1-14-3-2-11-4-6-5-12-13-7(6)8(9)10/h5,8,11H,2-4H2,1H3,(H,12,13)
InChIKeyUOVBSJLYEBXZRY-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.08
Rot. Bonds6

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

N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 66442659) has the molecular formula C8H13F2N3O and a molecular weight of 205.21 g/mol. Its IUPAC name is N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID66442659
Molecular FormulaC8H13F2N3O
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC NameN-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn[nH]c1C(F)F
InChIInChI=1S/C8H13F2N3O/c1-14-3-2-11-4-6-5-12-13-7(6)8(9)10/h5,8,11H,2-4H2,1H3,(H,12,13)
InChIKeyUOVBSJLYEBXZRY-UHFFFAOYSA-N
XLogP1.08
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-Methyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]amine
CID 23005762
2-{[(3-methyl-1H-pyrazol-4-yl)methyl]amino}propan-1-ol
CID 43663748
2-methyl-1-{[(3-methyl-1H-pyrazol-4-yl)methyl]amino}propan-2-ol
CID 63932283
N-Methyl-N-[(3-methyl-1H-pyrazol-4-YL)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
CID 91771454
(2R)-3,3,3-trifluoro-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 164642527
N-methyl-1-(3-(trifluoromethyl)-1H-pyrazol-4-yl)methanamine
CID 66440243
N-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]cyclopropanamine
CID 66441856
4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]morpholine
CID 68046364
2-[1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylamino]ethanol
CID 141194076
5-(Difluoromethyl)-1-(2-methoxyethyl)-4-methylpyrazole
CID 166473857
5-(difluoromethyl)-N'-morpholin-4-yl-1H-pyrazole-4-carboximidamide
CID 174037667
N'-morpholin-4-yl-5-(trifluoromethyl)-1H-pyrazole-4-carboximidamide
CID 174037694

Frequently Asked Questions

What is the IUPAC name of N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine (CID 66442659) is N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn[nH]c1C(F)F.
What is the InChIKey of N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is UOVBSJLYEBXZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3O/c1-14-3-2-11-4-6-5-12-13-7(6)8(9)10/h5,8,11H,2-4H2,1H3,(H,12,13).
What are the key properties of N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 205.21 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66442659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).