[4-(4-bromo-5-cyclopropylpyrazol-1-yl)phenyl]methanamine

C13H14BrN3 — CID 117471753

IUPAC[4-(4-bromo-5-cyclopropylpyrazol-1-yl)phenyl]methanamine
SMILESNCc1ccc(-n2ncc(Br)c2C2CC2)cc1
InChIInChI=1S/C13H14BrN3/c14-12-8-16-17(13(12)10-3-4-10)11-5-1-9(7-15)2-6-11/h1-2,5-6,8,10H,3-4,7,15H2
InChIKeyWAXLSSJKJXKFIO-UHFFFAOYSA-N
MW292.18 g/mol
LogP2.97
Rot. Bonds3

About [4-(4-bromo-5-cyclopropylpyrazol-1-yl)phenyl]methanamine

[4-(4-bromo-5-cyclopropylpyrazol-1-yl)phenyl]methanamine (PubChem CID 117471753) has the molecular formula C13H14BrN3 and a molecular weight of 292.18 g/mol. Its IUPAC name is [4-(4-bromo-5-cyclopropylpyrazol-1-yl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(4-bromo-5-cyclopropylpyrazol-1-yl)phenyl]methanamine
PubChem CID117471753
Molecular FormulaC13H14BrN3
Molecular Weight292.18 g/mol
Exact Mass291.04
IUPAC Name[4-(4-bromo-5-cyclopropylpyrazol-1-yl)phenyl]methanamine
SMILESNCc1ccc(-n2ncc(Br)c2C2CC2)cc1
InChIInChI=1S/C13H14BrN3/c14-12-8-16-17(13(12)10-3-4-10)11-5-1-9(7-15)2-6-11/h1-2,5-6,8,10H,3-4,7,15H2
InChIKeyWAXLSSJKJXKFIO-UHFFFAOYSA-N
XLogP2.97
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-5-cyclopropylpyrazol-1-yl)phenyl]methanamine?
The IUPAC name of [4-(4-bromo-5-cyclopropylpyrazol-1-yl)phenyl]methanamine (CID 117471753) is [4-(4-bromo-5-cyclopropylpyrazol-1-yl)phenyl]methanamine.
What is the SMILES notation for [4-(4-bromo-5-cyclopropylpyrazol-1-yl)phenyl]methanamine?
The canonical SMILES for [4-(4-bromo-5-cyclopropylpyrazol-1-yl)phenyl]methanamine is NCc1ccc(-n2ncc(Br)c2C2CC2)cc1.
What is the InChIKey of [4-(4-bromo-5-cyclopropylpyrazol-1-yl)phenyl]methanamine?
The InChIKey is WAXLSSJKJXKFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3/c14-12-8-16-17(13(12)10-3-4-10)11-5-1-9(7-15)2-6-11/h1-2,5-6,8,10H,3-4,7,15H2.
What are the key properties of [4-(4-bromo-5-cyclopropylpyrazol-1-yl)phenyl]methanamine?
[4-(4-bromo-5-cyclopropylpyrazol-1-yl)phenyl]methanamine has a molecular weight of 292.18 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-5-cyclopropylpyrazol-1-yl)phenyl]methanamine is sourced from PubChem (CID 117471753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).