1-(4-bromo-1-ethylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine

C13H14Br2FN3 — CID 114894782

IUPAC1-(4-bromo-1-ethylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine
SMILESCCn1ncc(Br)c1C(NC)c1cc(Br)ccc1F
InChIInChI=1S/C13H14Br2FN3/c1-3-19-13(10(15)7-18-19)12(17-2)9-6-8(14)4-5-11(9)16/h4-7,12,17H,3H2,1-2H3
InChIKeyMRTUHLWSXSFQHJ-UHFFFAOYSA-N
MW391.08 g/mol
LogP3.88
Rot. Bonds4

About 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine

1-(4-bromo-1-ethylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine (PubChem CID 114894782) has the molecular formula C13H14Br2FN3 and a molecular weight of 391.08 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine
PubChem CID114894782
Molecular FormulaC13H14Br2FN3
Molecular Weight391.08 g/mol
Exact Mass388.95
IUPAC Name1-(4-bromo-1-ethylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine
SMILESCCn1ncc(Br)c1C(NC)c1cc(Br)ccc1F
InChIInChI=1S/C13H14Br2FN3/c1-3-19-13(10(15)7-18-19)12(17-2)9-6-8(14)4-5-11(9)16/h4-7,12,17H,3H2,1-2H3
InChIKeyMRTUHLWSXSFQHJ-UHFFFAOYSA-N
XLogP3.88
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.08
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4-bromo-1-ethylpyrazol-5-yl)-(2,5-difluorophenyl)methyl]hydrazine
CID 105219437
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-bromophenyl)-N-methylmethanamine
CID 114647377
1-(5-bromo-2-methylphenyl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 105041545
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine
CID 114653033
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(2-bromo-5-methoxyphenyl)-N-methylmethanamine
CID 105183041
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 105039950
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-fluorophenyl)methyl]ethanamine
CID 114650671
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 114651112
(5-bromo-2-fluorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanamine
CID 114894580
1-(4-bromo-1-ethylpyrazol-5-yl)-N-methyl-1-(2-methyl-3-pyridinyl)methanamine
CID 105182840
1-(5-bromo-2-chlorophenyl)-1-(1-ethyl-4-methoxypyrazol-5-yl)-N-methylmethanamine
CID 105048031
(4-bromo-1-ethylpyrazol-5-yl)-(2,5-dibromophenyl)methanol
CID 115834800

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine (CID 114894782) is 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine is CCn1ncc(Br)c1C(NC)c1cc(Br)ccc1F.
What is the InChIKey of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine?
The InChIKey is MRTUHLWSXSFQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2FN3/c1-3-19-13(10(15)7-18-19)12(17-2)9-6-8(14)4-5-11(9)16/h4-7,12,17H,3H2,1-2H3.
What are the key properties of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine?
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine has a molecular weight of 391.08 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 114894782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).