(3-bromo-4-fluorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanamine

C13H15BrFN3O — CID 114660068

IUPAC(3-bromo-4-fluorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanamine
SMILESCCn1ncc(OC)c1C(N)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFN3O/c1-3-18-13(11(19-2)7-17-18)12(16)8-4-5-10(15)9(14)6-8/h4-7,12H,3,16H2,1-2H3
InChIKeyTZFDGOMUMZISPD-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.86
Rot. Bonds4

About (3-bromo-4-fluorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanamine

(3-bromo-4-fluorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanamine (PubChem CID 114660068) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanamine.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanamine
PubChem CID114660068
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name(3-bromo-4-fluorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanamine
SMILESCCn1ncc(OC)c1C(N)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFN3O/c1-3-18-13(11(19-2)7-17-18)12(16)8-4-5-10(15)9(14)6-8/h4-7,12H,3,16H2,1-2H3
InChIKeyTZFDGOMUMZISPD-UHFFFAOYSA-N
XLogP2.86
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-difluorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanamine
CID 114646610
(1-ethyl-4-methoxypyrazol-5-yl)-(2,3,4-trifluorophenyl)methanamine
CID 105047748
(1-ethyl-4-methoxypyrazol-5-yl)-(3-fluoro-5-methylphenyl)methanamine
CID 114659168
(2,6-difluorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanamine
CID 114657653
1-(3-bromo-4-fluorophenyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 114660093
(4-bromo-3-chlorophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanamine
CID 105048875
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-fluoro-3-methoxyphenyl)methanamine
CID 105042891
N-[(4-bromo-3-fluorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methyl]ethanamine
CID 105048041
(4-bromo-1-ethylpyrazol-5-yl)-(4-chloro-3-fluorophenyl)methanamine
CID 114025411
(2,4-dimethoxyphenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanamine
CID 105047931
(1-ethyl-4-methoxypyrazol-5-yl)-(3-propoxyphenyl)methanamine
CID 105047835
(1-ethyl-4-methoxypyrazol-5-yl)-(3-fluoro-4-methoxyphenyl)methanol
CID 114636339

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanamine?
The IUPAC name of (3-bromo-4-fluorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanamine (CID 114660068) is (3-bromo-4-fluorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanamine.
What is the SMILES notation for (3-bromo-4-fluorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanamine?
The canonical SMILES for (3-bromo-4-fluorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanamine is CCn1ncc(OC)c1C(N)c1ccc(F)c(Br)c1.
What is the InChIKey of (3-bromo-4-fluorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanamine?
The InChIKey is TZFDGOMUMZISPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-3-18-13(11(19-2)7-17-18)12(16)8-4-5-10(15)9(14)6-8/h4-7,12H,3,16H2,1-2H3.
What are the key properties of (3-bromo-4-fluorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanamine?
(3-bromo-4-fluorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanamine has a molecular weight of 328.19 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanamine is sourced from PubChem (CID 114660068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).