3-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine

C15H20BrN3 — CID 63276731

IUPAC3-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1cnn(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C15H20BrN3/c1-2-17-9-3-4-14-10-18-19(12-14)11-13-5-7-15(16)8-6-13/h5-8,10,12,17H,2-4,9,11H2,1H3
InChIKeyANPHXPZGYMRKKV-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.24
Rot. Bonds7

About 3-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine

3-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine (PubChem CID 63276731) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 3-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
PubChem CID63276731
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name3-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
SMILESCCNCCCc1cnn(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C15H20BrN3/c1-2-17-9-3-4-14-10-18-19(12-14)11-13-5-7-15(16)8-6-13/h5-8,10,12,17H,2-4,9,11H2,1H3
InChIKeyANPHXPZGYMRKKV-UHFFFAOYSA-N
XLogP3.24
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine?
The IUPAC name of 3-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine (CID 63276731) is 3-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 3-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 3-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine is CCNCCCc1cnn(Cc2ccc(Br)cc2)c1.
What is the InChIKey of 3-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine?
The InChIKey is ANPHXPZGYMRKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-2-17-9-3-4-14-10-18-19(12-14)11-13-5-7-15(16)8-6-13/h5-8,10,12,17H,2-4,9,11H2,1H3.
What are the key properties of 3-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine?
3-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine has a molecular weight of 322.25 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 63276731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).