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

C13H14BrClFN3O — CID 105054667

IUPAC(2-bromo-5-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
SMILESCOCCn1ncc(Cl)c1C(N)c1cc(F)ccc1Br
InChIInChI=1S/C13H14BrClFN3O/c1-20-5-4-19-13(11(15)7-18-19)12(17)9-6-8(16)2-3-10(9)14/h2-3,6-7,12H,4-5,17H2,1H3
InChIKeyNBVRNSGKOZRJNW-UHFFFAOYSA-N
MW362.63 g/mol
LogP3.13
Rot. Bonds5

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

(2-bromo-5-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine (PubChem CID 105054667) has the molecular formula C13H14BrClFN3O and a molecular weight of 362.63 g/mol. Its IUPAC name is (2-bromo-5-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine.

Molecular Properties

Compound Name(2-bromo-5-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
PubChem CID105054667
Molecular FormulaC13H14BrClFN3O
Molecular Weight362.63 g/mol
Exact Mass361.00
IUPAC Name(2-bromo-5-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
SMILESCOCCn1ncc(Cl)c1C(N)c1cc(F)ccc1Br
InChIInChI=1S/C13H14BrClFN3O/c1-20-5-4-19-13(11(15)7-18-19)12(17)9-6-8(16)2-3-10(9)14/h2-3,6-7,12H,4-5,17H2,1H3
InChIKeyNBVRNSGKOZRJNW-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]methanol
CID 115839430
1-(2-bromo-5-fluorophenyl)-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-methylmethanamine
CID 105054492
(5-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
CID 114894463
[(2-bromo-4-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methyl]hydrazine
CID 105342355
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine
CID 107977808
[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-4-fluorophenyl)methyl]hydrazine
CID 105215480
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-difluorophenyl)methanamine
CID 114646619
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-chloro-3-fluorophenyl)methanamine
CID 107995349
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4-fluoro-2-methylphenyl)methanol
CID 114635371
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(4-fluorophenyl)ethanamine
CID 114646675
(2-chloro-6-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
CID 105054549
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanamine
CID 105054471

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine?
The IUPAC name of (2-bromo-5-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine (CID 105054667) is (2-bromo-5-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine.
What is the SMILES notation for (2-bromo-5-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine?
The canonical SMILES for (2-bromo-5-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine is COCCn1ncc(Cl)c1C(N)c1cc(F)ccc1Br.
What is the InChIKey of (2-bromo-5-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine?
The InChIKey is NBVRNSGKOZRJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClFN3O/c1-20-5-4-19-13(11(15)7-18-19)12(17)9-6-8(16)2-3-10(9)14/h2-3,6-7,12H,4-5,17H2,1H3.
What are the key properties of (2-bromo-5-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine?
(2-bromo-5-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 (2-bromo-5-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine is sourced from PubChem (CID 105054667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).