1-[(2-bromophenyl)methyl]-3-tert-butylpyrazol-5-amine

C14H18BrN3 — CID 63276489

IUPAC1-[(2-bromophenyl)methyl]-3-tert-butylpyrazol-5-amine
SMILESCC(C)(C)c1cc(N)n(Cc2ccccc2Br)n1
InChIInChI=1S/C14H18BrN3/c1-14(2,3)12-8-13(16)18(17-12)9-10-6-4-5-7-11(10)15/h4-8H,9,16H2,1-3H3
InChIKeyGMXGWSZIXGVXOO-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.57
Rot. Bonds2

About 1-[(2-bromophenyl)methyl]-3-tert-butylpyrazol-5-amine

1-[(2-bromophenyl)methyl]-3-tert-butylpyrazol-5-amine (PubChem CID 63276489) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-tert-butylpyrazol-5-amine.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-tert-butylpyrazol-5-amine
PubChem CID63276489
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name1-[(2-bromophenyl)methyl]-3-tert-butylpyrazol-5-amine
SMILESCC(C)(C)c1cc(N)n(Cc2ccccc2Br)n1
InChIInChI=1S/C14H18BrN3/c1-14(2,3)12-8-13(16)18(17-12)9-10-6-4-5-7-11(10)15/h4-8H,9,16H2,1-3H3
InChIKeyGMXGWSZIXGVXOO-UHFFFAOYSA-N
XLogP3.57
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-tert-butylpyrazol-5-amine?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-tert-butylpyrazol-5-amine (CID 63276489) is 1-[(2-bromophenyl)methyl]-3-tert-butylpyrazol-5-amine.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-tert-butylpyrazol-5-amine?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-tert-butylpyrazol-5-amine is CC(C)(C)c1cc(N)n(Cc2ccccc2Br)n1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-tert-butylpyrazol-5-amine?
The InChIKey is GMXGWSZIXGVXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-14(2,3)12-8-13(16)18(17-12)9-10-6-4-5-7-11(10)15/h4-8H,9,16H2,1-3H3.
What are the key properties of 1-[(2-bromophenyl)methyl]-3-tert-butylpyrazol-5-amine?
1-[(2-bromophenyl)methyl]-3-tert-butylpyrazol-5-amine has a molecular weight of 308.22 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-tert-butylpyrazol-5-amine is sourced from PubChem (CID 63276489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).