2-[4-bromo-3-(5-tert-butyl-2-methylphenyl)-1H-pyrazol-5-yl]ethanamine

C16H22BrN3 — CID 84610792

IUPAC2-[4-bromo-3-(5-tert-butyl-2-methylphenyl)-1H-pyrazol-5-yl]ethanamine
SMILESCc1ccc(C(C)(C)C)cc1-c1n[nH]c(CCN)c1Br
InChIInChI=1S/C16H22BrN3/c1-10-5-6-11(16(2,3)4)9-12(10)15-14(17)13(7-8-18)19-20-15/h5-6,9H,7-8,18H2,1-4H3,(H,19,20)
InChIKeyZIHRYOJOTCXAPV-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.95
Rot. Bonds3

About 2-[4-bromo-3-(5-tert-butyl-2-methylphenyl)-1H-pyrazol-5-yl]ethanamine

2-[4-bromo-3-(5-tert-butyl-2-methylphenyl)-1H-pyrazol-5-yl]ethanamine (PubChem CID 84610792) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 2-[4-bromo-3-(5-tert-butyl-2-methylphenyl)-1H-pyrazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[4-bromo-3-(5-tert-butyl-2-methylphenyl)-1H-pyrazol-5-yl]ethanamine
PubChem CID84610792
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name2-[4-bromo-3-(5-tert-butyl-2-methylphenyl)-1H-pyrazol-5-yl]ethanamine
SMILESCc1ccc(C(C)(C)C)cc1-c1n[nH]c(CCN)c1Br
InChIInChI=1S/C16H22BrN3/c1-10-5-6-11(16(2,3)4)9-12(10)15-14(17)13(7-8-18)19-20-15/h5-6,9H,7-8,18H2,1-4H3,(H,19,20)
InChIKeyZIHRYOJOTCXAPV-UHFFFAOYSA-N
XLogP3.95
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(5-tert-butyl-2-methylphenyl)-1H-pyrazol-5-yl]ethanamine?
The IUPAC name of 2-[4-bromo-3-(5-tert-butyl-2-methylphenyl)-1H-pyrazol-5-yl]ethanamine (CID 84610792) is 2-[4-bromo-3-(5-tert-butyl-2-methylphenyl)-1H-pyrazol-5-yl]ethanamine.
What is the SMILES notation for 2-[4-bromo-3-(5-tert-butyl-2-methylphenyl)-1H-pyrazol-5-yl]ethanamine?
The canonical SMILES for 2-[4-bromo-3-(5-tert-butyl-2-methylphenyl)-1H-pyrazol-5-yl]ethanamine is Cc1ccc(C(C)(C)C)cc1-c1n[nH]c(CCN)c1Br.
What is the InChIKey of 2-[4-bromo-3-(5-tert-butyl-2-methylphenyl)-1H-pyrazol-5-yl]ethanamine?
The InChIKey is ZIHRYOJOTCXAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-10-5-6-11(16(2,3)4)9-12(10)15-14(17)13(7-8-18)19-20-15/h5-6,9H,7-8,18H2,1-4H3,(H,19,20).
What are the key properties of 2-[4-bromo-3-(5-tert-butyl-2-methylphenyl)-1H-pyrazol-5-yl]ethanamine?
2-[4-bromo-3-(5-tert-butyl-2-methylphenyl)-1H-pyrazol-5-yl]ethanamine has a molecular weight of 336.28 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(5-tert-butyl-2-methylphenyl)-1H-pyrazol-5-yl]ethanamine is sourced from PubChem (CID 84610792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).