3-amino-5-[3-[(6-bromo-8-chloroquinolin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile

C16H14BrClN6 — CID 133436312

IUPAC3-amino-5-[3-[(6-bromo-8-chloroquinolin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1CCCNc1ccc2cc(Br)cc(Cl)c2n1
InChIInChI=1S/C16H14BrClN6/c17-10-6-9-3-4-14(22-15(9)12(18)7-10)21-5-1-2-13-11(8-19)16(20)24-23-13/h3-4,6-7H,1-2,5H2,(H,21,22)(H3,20,23,24)
InChIKeySPVMWLMBHSAJTD-UHFFFAOYSA-N
MW405.69 g/mol
LogP3.87
Rot. Bonds5

About 3-amino-5-[3-[(6-bromo-8-chloroquinolin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile

3-amino-5-[3-[(6-bromo-8-chloroquinolin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile (PubChem CID 133436312) has the molecular formula C16H14BrClN6 and a molecular weight of 405.69 g/mol. Its IUPAC name is 3-amino-5-[3-[(6-bromo-8-chloroquinolin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[3-[(6-bromo-8-chloroquinolin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile
PubChem CID133436312
Molecular FormulaC16H14BrClN6
Molecular Weight405.69 g/mol
Exact Mass404.02
IUPAC Name3-amino-5-[3-[(6-bromo-8-chloroquinolin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1CCCNc1ccc2cc(Br)cc(Cl)c2n1
InChIInChI=1S/C16H14BrClN6/c17-10-6-9-3-4-14(22-15(9)12(18)7-10)21-5-1-2-13-11(8-19)16(20)24-23-13/h3-4,6-7H,1-2,5H2,(H,21,22)(H3,20,23,24)
InChIKeySPVMWLMBHSAJTD-UHFFFAOYSA-N
XLogP3.87
TPSA103.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.69
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-amino-5-[3-[(6-bromo-8-chloroquinolin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[3-[(6-bromo-8-chloroquinolin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile (CID 133436312) is 3-amino-5-[3-[(6-bromo-8-chloroquinolin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[3-[(6-bromo-8-chloroquinolin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[3-[(6-bromo-8-chloroquinolin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile is N#Cc1c(N)n[nH]c1CCCNc1ccc2cc(Br)cc(Cl)c2n1.
What is the InChIKey of 3-amino-5-[3-[(6-bromo-8-chloroquinolin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is SPVMWLMBHSAJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN6/c17-10-6-9-3-4-14(22-15(9)12(18)7-10)21-5-1-2-13-11(8-19)16(20)24-23-13/h3-4,6-7H,1-2,5H2,(H,21,22)(H3,20,23,24).
What are the key properties of 3-amino-5-[3-[(6-bromo-8-chloroquinolin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile?
3-amino-5-[3-[(6-bromo-8-chloroquinolin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 405.69 g/mol, XLogP of 3.87, 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-[(6-bromo-8-chloroquinolin-2-yl)amino]propyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 133436312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).