3-amino-5-[3-[(5-bromo-2-hydroxyphenyl)methylideneamino]propyl]-1H-pyrazole-4-carbonitrile

C14H14BrN5O — CID 135690912

IUPAC3-amino-5-[3-[(5-bromo-2-hydroxyphenyl)methylideneamino]propyl]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1CCC/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C14H14BrN5O/c15-10-3-4-13(21)9(6-10)8-18-5-1-2-12-11(7-16)14(17)20-19-12/h3-4,6,8,21H,1-2,5H2,(H3,17,19,20)/b18-8+
InChIKeyQQIXHPFMDMXEFB-QGMBQPNBSA-N
MW348.20 g/mol
LogP2.38
Rot. Bonds5

About 3-amino-5-[3-[(5-bromo-2-hydroxyphenyl)methylideneamino]propyl]-1H-pyrazole-4-carbonitrile

3-amino-5-[3-[(5-bromo-2-hydroxyphenyl)methylideneamino]propyl]-1H-pyrazole-4-carbonitrile (PubChem CID 135690912) has the molecular formula C14H14BrN5O and a molecular weight of 348.20 g/mol. Its IUPAC name is 3-amino-5-[3-[(5-bromo-2-hydroxyphenyl)methylideneamino]propyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[3-[(5-bromo-2-hydroxyphenyl)methylideneamino]propyl]-1H-pyrazole-4-carbonitrile
PubChem CID135690912
Molecular FormulaC14H14BrN5O
Molecular Weight348.20 g/mol
Exact Mass347.04
IUPAC Name3-amino-5-[3-[(5-bromo-2-hydroxyphenyl)methylideneamino]propyl]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1CCC/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C14H14BrN5O/c15-10-3-4-13(21)9(6-10)8-18-5-1-2-12-11(7-16)14(17)20-19-12/h3-4,6,8,21H,1-2,5H2,(H3,17,19,20)/b18-8+
InChIKeyQQIXHPFMDMXEFB-QGMBQPNBSA-N
XLogP2.38
TPSA111.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-[5-[(2-hydroxy-5-nitrophenyl)methylideneamino]pentyl]-1H-pyrazole-4-carbonitrile
CID 135690890
4-bromo-2-[8-[(5-bromo-2-hydroxyphenyl)methylideneamino]octyliminomethyl]phenol
CID 139081919
2-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-1,1-diethylguanidine
CID 111823349
3-amino-5-[3-[(6-bromo-8-chloroquinolin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile
CID 133436312
5-bromo-2-[2-[(4-bromo-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 3089504
4-bromo-2-[2-(2-fluorophenyl)ethyliminomethyl]phenol
CID 135758638
2-[(2-aminophenyl)methyliminomethyl]-4-bromophenol
CID 139195391
4-bromo-2-(2-piperazin-1-ylethyliminomethyl)phenol
CID 135734228
2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxyacetonitrile
CID 137279063
4-chloro-2-[4-[(5-chloro-2-hydroxyphenyl)methylideneamino]butyliminomethyl]phenol
CID 136909314
2-[4-[(2-hydroxy-5-methylphenyl)methylideneamino]butyliminomethyl]-4-methylphenol
CID 136759942
3-amino-5-[2-(4-bromophenyl)-5-methylheptan-4-yl]-1H-pyrazole-4-carbonitrile
CID 175750038

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-[(5-bromo-2-hydroxyphenyl)methylideneamino]propyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[3-[(5-bromo-2-hydroxyphenyl)methylideneamino]propyl]-1H-pyrazole-4-carbonitrile (CID 135690912) is 3-amino-5-[3-[(5-bromo-2-hydroxyphenyl)methylideneamino]propyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[3-[(5-bromo-2-hydroxyphenyl)methylideneamino]propyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[3-[(5-bromo-2-hydroxyphenyl)methylideneamino]propyl]-1H-pyrazole-4-carbonitrile is N#Cc1c(N)n[nH]c1CCC/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 3-amino-5-[3-[(5-bromo-2-hydroxyphenyl)methylideneamino]propyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is QQIXHPFMDMXEFB-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H14BrN5O/c15-10-3-4-13(21)9(6-10)8-18-5-1-2-12-11(7-16)14(17)20-19-12/h3-4,6,8,21H,1-2,5H2,(H3,17,19,20)/b18-8+.
What are the key properties of 3-amino-5-[3-[(5-bromo-2-hydroxyphenyl)methylideneamino]propyl]-1H-pyrazole-4-carbonitrile?
3-amino-5-[3-[(5-bromo-2-hydroxyphenyl)methylideneamino]propyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 348.20 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-[(5-bromo-2-hydroxyphenyl)methylideneamino]propyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 135690912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).