4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline

C14H17BrClN3 — CID 64799684

IUPAC4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline
SMILESCCC(C)n1ccc(CNc2ccc(Br)cc2Cl)n1
InChIInChI=1S/C14H17BrClN3/c1-3-10(2)19-7-6-12(18-19)9-17-14-5-4-11(15)8-13(14)16/h4-8,10,17H,3,9H2,1-2H3
InChIKeyHRFURVARPSJCEZ-UHFFFAOYSA-N
MW342.67 g/mol
LogP4.88
Rot. Bonds5

About 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline

4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline (PubChem CID 64799684) has the molecular formula C14H17BrClN3 and a molecular weight of 342.67 g/mol. Its IUPAC name is 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline.

Molecular Properties

Compound Name4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline
PubChem CID64799684
Molecular FormulaC14H17BrClN3
Molecular Weight342.67 g/mol
Exact Mass341.03
IUPAC Name4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline
SMILESCCC(C)n1ccc(CNc2ccc(Br)cc2Cl)n1
InChIInChI=1S/C14H17BrClN3/c1-3-10(2)19-7-6-12(18-19)9-17-14-5-4-11(15)8-13(14)16/h4-8,10,17H,3,9H2,1-2H3
InChIKeyHRFURVARPSJCEZ-UHFFFAOYSA-N
XLogP4.88
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.67
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline
CID 81292942
5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
CID 82708355
4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
CID 107797835
2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline
CID 64801409
2-chloro-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 64801604
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline
CID 65468826
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline
CID 64800625
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-chloro-4-methylaniline
CID 64801192
5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 64800296
[1-(5-bromo-2-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethyl]hydrazine
CID 105312538
(1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine
CID 81359149
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline
CID 64801085

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline?
The IUPAC name of 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline (CID 64799684) is 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline.
What is the SMILES notation for 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline?
The canonical SMILES for 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline is CCC(C)n1ccc(CNc2ccc(Br)cc2Cl)n1.
What is the InChIKey of 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline?
The InChIKey is HRFURVARPSJCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3/c1-3-10(2)19-7-6-12(18-19)9-17-14-5-4-11(15)8-13(14)16/h4-8,10,17H,3,9H2,1-2H3.
What are the key properties of 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline?
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline has a molecular weight of 342.67 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline is sourced from PubChem (CID 64799684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).