2-[1-(4-bromo-3-methylphenyl)pyrazol-3-yl]-2-methylpropan-1-amine

C14H18BrN3 — CID 116818434

IUPAC2-[1-(4-bromo-3-methylphenyl)pyrazol-3-yl]-2-methylpropan-1-amine
SMILESCc1cc(-n2ccc(C(C)(C)CN)n2)ccc1Br
InChIInChI=1S/C14H18BrN3/c1-10-8-11(4-5-12(10)15)18-7-6-13(17-18)14(2,3)9-16/h4-8H,9,16H2,1-3H3
InChIKeyNRCHMTQISQZEOI-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.18
Rot. Bonds3

About 2-[1-(4-bromo-3-methylphenyl)pyrazol-3-yl]-2-methylpropan-1-amine

2-[1-(4-bromo-3-methylphenyl)pyrazol-3-yl]-2-methylpropan-1-amine (PubChem CID 116818434) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 2-[1-(4-bromo-3-methylphenyl)pyrazol-3-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-[1-(4-bromo-3-methylphenyl)pyrazol-3-yl]-2-methylpropan-1-amine
PubChem CID116818434
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name2-[1-(4-bromo-3-methylphenyl)pyrazol-3-yl]-2-methylpropan-1-amine
SMILESCc1cc(-n2ccc(C(C)(C)CN)n2)ccc1Br
InChIInChI=1S/C14H18BrN3/c1-10-8-11(4-5-12(10)15)18-7-6-13(17-18)14(2,3)9-16/h4-8H,9,16H2,1-3H3
InChIKeyNRCHMTQISQZEOI-UHFFFAOYSA-N
XLogP3.18
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-3-methylphenyl)pyrazol-3-yl]-2-methylpropan-1-amine?
The IUPAC name of 2-[1-(4-bromo-3-methylphenyl)pyrazol-3-yl]-2-methylpropan-1-amine (CID 116818434) is 2-[1-(4-bromo-3-methylphenyl)pyrazol-3-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 2-[1-(4-bromo-3-methylphenyl)pyrazol-3-yl]-2-methylpropan-1-amine?
The canonical SMILES for 2-[1-(4-bromo-3-methylphenyl)pyrazol-3-yl]-2-methylpropan-1-amine is Cc1cc(-n2ccc(C(C)(C)CN)n2)ccc1Br.
What is the InChIKey of 2-[1-(4-bromo-3-methylphenyl)pyrazol-3-yl]-2-methylpropan-1-amine?
The InChIKey is NRCHMTQISQZEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-10-8-11(4-5-12(10)15)18-7-6-13(17-18)14(2,3)9-16/h4-8H,9,16H2,1-3H3.
What are the key properties of 2-[1-(4-bromo-3-methylphenyl)pyrazol-3-yl]-2-methylpropan-1-amine?
2-[1-(4-bromo-3-methylphenyl)pyrazol-3-yl]-2-methylpropan-1-amine has a molecular weight of 308.22 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-3-methylphenyl)pyrazol-3-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 116818434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).