3-bromo-5-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methoxyaniline

C14H17BrClN3O — CID 115885823

IUPAC3-bromo-5-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methoxyaniline
SMILESCCc1nn(C)cc1CNc1cc(Cl)cc(Br)c1OC
InChIInChI=1S/C14H17BrClN3O/c1-4-12-9(8-19(2)18-12)7-17-13-6-10(16)5-11(15)14(13)20-3/h5-6,8,17H,4,7H2,1-3H3
InChIKeyRTFCPXYDMFEIJV-UHFFFAOYSA-N
MW358.67 g/mol
LogP4.02
Rot. Bonds5

About 3-bromo-5-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methoxyaniline

3-bromo-5-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methoxyaniline (PubChem CID 115885823) has the molecular formula C14H17BrClN3O and a molecular weight of 358.67 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methoxyaniline.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methoxyaniline
PubChem CID115885823
Molecular FormulaC14H17BrClN3O
Molecular Weight358.67 g/mol
Exact Mass357.02
IUPAC Name3-bromo-5-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methoxyaniline
SMILESCCc1nn(C)cc1CNc1cc(Cl)cc(Br)c1OC
InChIInChI=1S/C14H17BrClN3O/c1-4-12-9(8-19(2)18-12)7-17-13-6-10(16)5-11(15)14(13)20-3/h5-6,8,17H,4,7H2,1-3H3
InChIKeyRTFCPXYDMFEIJV-UHFFFAOYSA-N
XLogP4.02
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.67
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-chloro-2-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755413
4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 107788039
2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 112668885
3-bromo-5-chloro-2-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43782325
4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline
CID 112668861
2,4,6-tribromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 112668796
5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluoro-2-methylaniline
CID 103271245
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,4-dimethoxyaniline
CID 115885486
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,6-dimethoxypyrimidin-2-amine
CID 115990421
3-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-fluoroaniline
CID 103894043
3-bromo-5-chloro-N-[(2,4-difluorophenyl)methyl]-2-methoxyaniline
CID 43689253
5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylpyridin-2-amine
CID 115886989

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methoxyaniline?
The IUPAC name of 3-bromo-5-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methoxyaniline (CID 115885823) is 3-bromo-5-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methoxyaniline.
What is the SMILES notation for 3-bromo-5-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methoxyaniline?
The canonical SMILES for 3-bromo-5-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methoxyaniline is CCc1nn(C)cc1CNc1cc(Cl)cc(Br)c1OC.
What is the InChIKey of 3-bromo-5-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methoxyaniline?
The InChIKey is RTFCPXYDMFEIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3O/c1-4-12-9(8-19(2)18-12)7-17-13-6-10(16)5-11(15)14(13)20-3/h5-6,8,17H,4,7H2,1-3H3.
What are the key properties of 3-bromo-5-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methoxyaniline?
3-bromo-5-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methoxyaniline has a molecular weight of 358.67 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methoxyaniline is sourced from PubChem (CID 115885823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).