N-(2-bromophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethane-1,2-diamine

C16H23BrN4 — CID 83090822

IUPACN-(2-bromophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethane-1,2-diamine
SMILESCn1cc(C(CN)Nc2ccccc2Br)c(C(C)(C)C)n1
InChIInChI=1S/C16H23BrN4/c1-16(2,3)15-11(10-21(4)20-15)14(9-18)19-13-8-6-5-7-12(13)17/h5-8,10,14,19H,9,18H2,1-4H3
InChIKeyPUXYRUDHCGQALF-UHFFFAOYSA-N
MW351.29 g/mol
LogP3.59
Rot. Bonds4

About N-(2-bromophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethane-1,2-diamine

N-(2-bromophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethane-1,2-diamine (PubChem CID 83090822) has the molecular formula C16H23BrN4 and a molecular weight of 351.29 g/mol. Its IUPAC name is N-(2-bromophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-bromophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethane-1,2-diamine
PubChem CID83090822
Molecular FormulaC16H23BrN4
Molecular Weight351.29 g/mol
Exact Mass350.11
IUPAC NameN-(2-bromophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethane-1,2-diamine
SMILESCn1cc(C(CN)Nc2ccccc2Br)c(C(C)(C)C)n1
InChIInChI=1S/C16H23BrN4/c1-16(2,3)15-11(10-21(4)20-15)14(9-18)19-13-8-6-5-7-12(13)17/h5-8,10,14,19H,9,18H2,1-4H3
InChIKeyPUXYRUDHCGQALF-UHFFFAOYSA-N
XLogP3.59
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2-bromophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethane-1,2-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethane-1,2-diamine?
The IUPAC name of N-(2-bromophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethane-1,2-diamine (CID 83090822) is N-(2-bromophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(2-bromophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethane-1,2-diamine?
The canonical SMILES for N-(2-bromophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethane-1,2-diamine is Cn1cc(C(CN)Nc2ccccc2Br)c(C(C)(C)C)n1.
What is the InChIKey of N-(2-bromophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethane-1,2-diamine?
The InChIKey is PUXYRUDHCGQALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4/c1-16(2,3)15-11(10-21(4)20-15)14(9-18)19-13-8-6-5-7-12(13)17/h5-8,10,14,19H,9,18H2,1-4H3.
What are the key properties of N-(2-bromophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethane-1,2-diamine?
N-(2-bromophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethane-1,2-diamine has a molecular weight of 351.29 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-1-(3-tert-butyl-1-methylpyrazol-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 83090822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).