1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine

C14H17BrFN3 — CID 62731055

IUPAC1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1cnn(Cc2cc(Br)ccc2F)c1
InChIInChI=1S/C14H17BrFN3/c1-3-17-10(2)12-7-18-19(9-12)8-11-6-13(15)4-5-14(11)16/h4-7,9-10,17H,3,8H2,1-2H3
InChIKeyBBNJXCHSZZIHFC-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.50
Rot. Bonds5

About 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine

1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine (PubChem CID 62731055) has the molecular formula C14H17BrFN3 and a molecular weight of 326.21 g/mol. Its IUPAC name is 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
PubChem CID62731055
Molecular FormulaC14H17BrFN3
Molecular Weight326.21 g/mol
Exact Mass325.06
IUPAC Name1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1cnn(Cc2cc(Br)ccc2F)c1
InChIInChI=1S/C14H17BrFN3/c1-3-17-10(2)12-7-18-19(9-12)8-11-6-13(15)4-5-14(11)16/h4-7,9-10,17H,3,8H2,1-2H3
InChIKeyBBNJXCHSZZIHFC-UHFFFAOYSA-N
XLogP3.50
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethanamine
CID 62730873
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 114382579
1-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
CID 62729800
1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 65326686
N-[1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 62729973
1-[1-[(4-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]ethanol
CID 62730190
N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
CID 62731244
N-[(5-bromo-2-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
CID 114894914
1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 43565358
N-[1-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 62732148
1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 62731601
N-ethyl-1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethanamine
CID 62731966

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine?
The IUPAC name of 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine (CID 62731055) is 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine?
The canonical SMILES for 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine is CCNC(C)c1cnn(Cc2cc(Br)ccc2F)c1.
What is the InChIKey of 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine?
The InChIKey is BBNJXCHSZZIHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3/c1-3-17-10(2)12-7-18-19(9-12)8-11-6-13(15)4-5-14(11)16/h4-7,9-10,17H,3,8H2,1-2H3.
What are the key properties of 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine?
1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine has a molecular weight of 326.21 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine is sourced from PubChem (CID 62731055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).