6-bromo-4-chloro-N,N-diethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine

C23H22BrClN4 — CID 86715626

IUPAC6-bromo-4-chloro-N,N-diethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine
SMILESCCN(CC)c1nc2ccc(Br)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H22BrClN4/c1-3-28(4-2)23-20(22(25)19-15-17(24)8-11-21(19)27-23)14-16-6-9-18(10-7-16)29-13-5-12-26-29/h5-13,15H,3-4,14H2,1-2H3
InChIKeyFROXNWJUTZKQMQ-UHFFFAOYSA-N
MW469.81 g/mol
LogP6.27
Rot. Bonds6

About 6-bromo-4-chloro-N,N-diethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine

6-bromo-4-chloro-N,N-diethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine (PubChem CID 86715626) has the molecular formula C23H22BrClN4 and a molecular weight of 469.81 g/mol. Its IUPAC name is 6-bromo-4-chloro-N,N-diethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine.

Molecular Properties

Compound Name6-bromo-4-chloro-N,N-diethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine
PubChem CID86715626
Molecular FormulaC23H22BrClN4
Molecular Weight469.81 g/mol
Exact Mass468.07
IUPAC Name6-bromo-4-chloro-N,N-diethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine
SMILESCCN(CC)c1nc2ccc(Br)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H22BrClN4/c1-3-28(4-2)23-20(22(25)19-15-17(24)8-11-21(19)27-23)14-16-6-9-18(10-7-16)29-13-5-12-26-29/h5-13,15H,3-4,14H2,1-2H3
InChIKeyFROXNWJUTZKQMQ-UHFFFAOYSA-N
XLogP6.27
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.81
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-N,N-diethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine?
The IUPAC name of 6-bromo-4-chloro-N,N-diethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine (CID 86715626) is 6-bromo-4-chloro-N,N-diethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine.
What is the SMILES notation for 6-bromo-4-chloro-N,N-diethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine?
The canonical SMILES for 6-bromo-4-chloro-N,N-diethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine is CCN(CC)c1nc2ccc(Br)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 6-bromo-4-chloro-N,N-diethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine?
The InChIKey is FROXNWJUTZKQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN4/c1-3-28(4-2)23-20(22(25)19-15-17(24)8-11-21(19)27-23)14-16-6-9-18(10-7-16)29-13-5-12-26-29/h5-13,15H,3-4,14H2,1-2H3.
What are the key properties of 6-bromo-4-chloro-N,N-diethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine?
6-bromo-4-chloro-N,N-diethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine has a molecular weight of 469.81 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-N,N-diethyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine is sourced from PubChem (CID 86715626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).