2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline

C15H19BrClN3 — CID 103478063

IUPAC2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline
SMILESCn1cc(CNc2cccc(Cl)c2Br)c(C(C)(C)C)n1
InChIInChI=1S/C15H19BrClN3/c1-15(2,3)14-10(9-20(4)19-14)8-18-12-7-5-6-11(17)13(12)16/h5-7,9,18H,8H2,1-4H3
InChIKeyBGCUSJJRISAMAX-UHFFFAOYSA-N
MW356.70 g/mol
LogP4.75
Rot. Bonds3

About 2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline

2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline (PubChem CID 103478063) has the molecular formula C15H19BrClN3 and a molecular weight of 356.70 g/mol. Its IUPAC name is 2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline.

Molecular Properties

Compound Name2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline
PubChem CID103478063
Molecular FormulaC15H19BrClN3
Molecular Weight356.70 g/mol
Exact Mass355.05
IUPAC Name2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline
SMILESCn1cc(CNc2cccc(Cl)c2Br)c(C(C)(C)C)n1
InChIInChI=1S/C15H19BrClN3/c1-15(2,3)14-10(9-20(4)19-14)8-18-12-7-5-6-11(17)13(12)16/h5-7,9,18H,8H2,1-4H3
InChIKeyBGCUSJJRISAMAX-UHFFFAOYSA-N
XLogP4.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.70
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trichloroaniline
CID 83092160
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-chloropyridin-3-amine
CID 83164197
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,3,4-trifluoroaniline
CID 83092162
2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline
CID 103478941
1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]methanamine
CID 83082889
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trifluoroaniline
CID 83090340
2-bromo-3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 99829854
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-ethynylaniline
CID 83086334
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)methanamine
CID 83083511
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-chloropyridin-4-amine
CID 83089816
2-chloro-6-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112669738
4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103478607

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline?
The IUPAC name of 2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline (CID 103478063) is 2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline.
What is the SMILES notation for 2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline?
The canonical SMILES for 2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline is Cn1cc(CNc2cccc(Cl)c2Br)c(C(C)(C)C)n1.
What is the InChIKey of 2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline?
The InChIKey is BGCUSJJRISAMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClN3/c1-15(2,3)14-10(9-20(4)19-14)8-18-12-7-5-6-11(17)13(12)16/h5-7,9,18H,8H2,1-4H3.
What are the key properties of 2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline?
2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline has a molecular weight of 356.70 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline is sourced from PubChem (CID 103478063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).