1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine

C13H14BrF2N3 — CID 106272036

IUPAC1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
SMILESCNC(C)c1cnn(Cc2c(F)ccc(Br)c2F)c1
InChIInChI=1S/C13H14BrF2N3/c1-8(17-2)9-5-18-19(6-9)7-10-12(15)4-3-11(14)13(10)16/h3-6,8,17H,7H2,1-2H3
InChIKeyHVENQDDIGIYSDJ-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.25
Rot. Bonds4

About 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine

1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine (PubChem CID 106272036) has the molecular formula C13H14BrF2N3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
PubChem CID106272036
Molecular FormulaC13H14BrF2N3
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
SMILESCNC(C)c1cnn(Cc2c(F)ccc(Br)c2F)c1
InChIInChI=1S/C13H14BrF2N3/c1-8(17-2)9-5-18-19(6-9)7-10-12(15)4-3-11(14)13(10)16/h3-6,8,17H,7H2,1-2H3
InChIKeyHVENQDDIGIYSDJ-UHFFFAOYSA-N
XLogP3.25
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 62731601
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(trifluoromethyl)pyrazole
CID 106269524
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 106265038
N-methyl-1-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanamine
CID 62729600
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]ethanamine
CID 106270777
1-(6-bromo-2,3-difluorophenyl)-N-methylethanamine
CID 165477245
N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine
CID 106272931
1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 62731055
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 106263328
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-phenylethanamine
CID 106263465
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 106263598
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 106263340

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine?
The IUPAC name of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine (CID 106272036) is 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine.
What is the SMILES notation for 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine?
The canonical SMILES for 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine is CNC(C)c1cnn(Cc2c(F)ccc(Br)c2F)c1.
What is the InChIKey of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine?
The InChIKey is HVENQDDIGIYSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N3/c1-8(17-2)9-5-18-19(6-9)7-10-12(15)4-3-11(14)13(10)16/h3-6,8,17H,7H2,1-2H3.
What are the key properties of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine?
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine has a molecular weight of 330.18 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine is sourced from PubChem (CID 106272036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).