1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine

C13H14BrClFN3 — CID 114653033

IUPAC1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine
SMILESCCn1ncc(Br)c1C(NC)c1cccc(Cl)c1F
InChIInChI=1S/C13H14BrClFN3/c1-3-19-13(9(14)7-18-19)12(17-2)8-5-4-6-10(15)11(8)16/h4-7,12,17H,3H2,1-2H3
InChIKeyXQWDYBCLIAKGAR-UHFFFAOYSA-N
MW346.63 g/mol
LogP3.77
Rot. Bonds4

About 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine

1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine (PubChem CID 114653033) has the molecular formula C13H14BrClFN3 and a molecular weight of 346.63 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine
PubChem CID114653033
Molecular FormulaC13H14BrClFN3
Molecular Weight346.63 g/mol
Exact Mass345.00
IUPAC Name1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine
SMILESCCn1ncc(Br)c1C(NC)c1cccc(Cl)c1F
InChIInChI=1S/C13H14BrClFN3/c1-3-19-13(9(14)7-18-19)12(17-2)8-5-4-6-10(15)11(8)16/h4-7,12,17H,3H2,1-2H3
InChIKeyXQWDYBCLIAKGAR-UHFFFAOYSA-N
XLogP3.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.63
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,6-dichlorophenyl)-N-methylmethanamine
CID 105040192
[(4-bromo-1-propylpyrazol-5-yl)-(3-chloro-2-fluorophenyl)methyl]hydrazine
CID 105223487
1-(3-bromo-2-chlorophenyl)-1-(4-chloro-1-ethylpyrazol-5-yl)-N-methylmethanamine
CID 105040798
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine
CID 114894782
1-(4-bromo-1-ethylpyrazol-5-yl)-N-methyl-1-(2-methyl-3-pyridinyl)methanamine
CID 105182840
1-(4-bromo-1-ethylpyrazol-5-yl)-N-methyl-1-quinolin-8-ylmethanamine
CID 105182831
N-[(3-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine
CID 107953676
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylmethanamine
CID 114659130
1-(4-bromo-1-propylpyrazol-5-yl)-1-(2-chloro-6-fluorophenyl)-N-methylmethanamine
CID 105041511
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
CID 105039974
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-bromophenyl)-N-methylmethanamine
CID 114647377
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-fluorophenyl)methyl]ethanamine
CID 114650671

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine (CID 114653033) is 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine is CCn1ncc(Br)c1C(NC)c1cccc(Cl)c1F.
What is the InChIKey of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine?
The InChIKey is XQWDYBCLIAKGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClFN3/c1-3-19-13(9(14)7-18-19)12(17-2)8-5-4-6-10(15)11(8)16/h4-7,12,17H,3H2,1-2H3.
What are the key properties of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine?
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine has a molecular weight of 346.63 g/mol, XLogP of 3.77, 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-(3-chloro-2-fluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 114653033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).