2-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine

C14H18BrN3 — CID 112754953

IUPAC2-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
SMILESCCNCCc1cnn(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C14H18BrN3/c1-2-16-8-7-13-9-17-18(11-13)10-12-3-5-14(15)6-4-12/h3-6,9,11,16H,2,7-8,10H2,1H3
InChIKeyCOQCNQYKDNNTLF-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.85
Rot. Bonds6

About 2-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine

2-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine (PubChem CID 112754953) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
PubChem CID112754953
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name2-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
SMILESCCNCCc1cnn(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C14H18BrN3/c1-2-16-8-7-13-9-17-18(11-13)10-12-3-5-14(15)6-4-12/h3-6,9,11,16H,2,7-8,10H2,1H3
InChIKeyCOQCNQYKDNNTLF-UHFFFAOYSA-N
XLogP2.85
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.85
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 2-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine?
The IUPAC name of 2-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine (CID 112754953) is 2-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine?
The canonical SMILES for 2-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine is CCNCCc1cnn(Cc2ccc(Br)cc2)c1.
What is the InChIKey of 2-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine?
The InChIKey is COQCNQYKDNNTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-2-16-8-7-13-9-17-18(11-13)10-12-3-5-14(15)6-4-12/h3-6,9,11,16H,2,7-8,10H2,1H3.
What are the key properties of 2-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine?
2-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine has a molecular weight of 308.22 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine is sourced from PubChem (CID 112754953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).