(5-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine

C13H14BrClFN3O — CID 114894463

IUPAC(5-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
SMILESCOCCn1ncc(Cl)c1C(N)c1cc(Br)ccc1F
InChIInChI=1S/C13H14BrClFN3O/c1-20-5-4-19-13(10(15)7-18-19)12(17)9-6-8(14)2-3-11(9)16/h2-3,6-7,12H,4-5,17H2,1H3
InChIKeyRJCJWLKRQNBPLM-UHFFFAOYSA-N
MW362.63 g/mol
LogP3.13
Rot. Bonds5

About (5-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine

(5-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine (PubChem CID 114894463) has the molecular formula C13H14BrClFN3O and a molecular weight of 362.63 g/mol. Its IUPAC name is (5-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine.

Molecular Properties

Compound Name(5-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
PubChem CID114894463
Molecular FormulaC13H14BrClFN3O
Molecular Weight362.63 g/mol
Exact Mass361.00
IUPAC Name(5-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
SMILESCOCCn1ncc(Cl)c1C(N)c1cc(Br)ccc1F
InChIInChI=1S/C13H14BrClFN3O/c1-20-5-4-19-13(10(15)7-18-19)12(17)9-6-8(14)2-3-11(9)16/h2-3,6-7,12H,4-5,17H2,1H3
InChIKeyRJCJWLKRQNBPLM-UHFFFAOYSA-N
XLogP3.13
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.63
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromo-5-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
CID 105054667
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-difluorophenyl)methanamine
CID 114646619
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine
CID 107977808
4-bromo-2-[[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-hydrazinylmethyl]aniline
CID 105263440
(2-chloro-6-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
CID 105054549
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-chloro-3-fluorophenyl)methanamine
CID 107995349
(5-bromo-2-fluorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanamine
CID 114894580
(3-bromo-5-methylphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
CID 105054566
(4-bromo-2,6-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanol
CID 115839349
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanamine
CID 105054471
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1,3-dimethylpyrazol-4-yl)methanamine
CID 102804643
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-chloro-5-methylphenyl)methanamine
CID 105054719

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine?
The IUPAC name of (5-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine (CID 114894463) is (5-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine.
What is the SMILES notation for (5-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine?
The canonical SMILES for (5-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine is COCCn1ncc(Cl)c1C(N)c1cc(Br)ccc1F.
What is the InChIKey of (5-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine?
The InChIKey is RJCJWLKRQNBPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClFN3O/c1-20-5-4-19-13(10(15)7-18-19)12(17)9-6-8(14)2-3-11(9)16/h2-3,6-7,12H,4-5,17H2,1H3.
What are the key properties of (5-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine?
(5-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine has a molecular weight of 362.63 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine is sourced from PubChem (CID 114894463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).