2-(4-bromophenyl)-8-chloro-4-(cyclopentylamino)-1H-pyrazolo[4,3-c]quinolin-3-one

C21H18BrClN4O — CID 141107451

IUPAC2-(4-bromophenyl)-8-chloro-4-(cyclopentylamino)-1H-pyrazolo[4,3-c]quinolin-3-one
SMILESO=c1c2c(NC3CCCC3)nc3ccc(Cl)cc3c2[nH]n1-c1ccc(Br)cc1
InChIInChI=1S/C21H18BrClN4O/c22-12-5-8-15(9-6-12)27-21(28)18-19(26-27)16-11-13(23)7-10-17(16)25-20(18)24-14-3-1-2-4-14/h5-11,14,26H,1-4H2,(H,24,25)
InChIKeyUCFCESDQCHUPKH-UHFFFAOYSA-N
MW457.76 g/mol
LogP5.64
Rot. Bonds3

About 2-(4-bromophenyl)-8-chloro-4-(cyclopentylamino)-1H-pyrazolo[4,3-c]quinolin-3-one

2-(4-bromophenyl)-8-chloro-4-(cyclopentylamino)-1H-pyrazolo[4,3-c]quinolin-3-one (PubChem CID 141107451) has the molecular formula C21H18BrClN4O and a molecular weight of 457.76 g/mol. Its IUPAC name is 2-(4-bromophenyl)-8-chloro-4-(cyclopentylamino)-1H-pyrazolo[4,3-c]quinolin-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-8-chloro-4-(cyclopentylamino)-1H-pyrazolo[4,3-c]quinolin-3-one
PubChem CID141107451
Molecular FormulaC21H18BrClN4O
Molecular Weight457.76 g/mol
Exact Mass456.04
IUPAC Name2-(4-bromophenyl)-8-chloro-4-(cyclopentylamino)-1H-pyrazolo[4,3-c]quinolin-3-one
SMILESO=c1c2c(NC3CCCC3)nc3ccc(Cl)cc3c2[nH]n1-c1ccc(Br)cc1
InChIInChI=1S/C21H18BrClN4O/c22-12-5-8-15(9-6-12)27-21(28)18-19(26-27)16-11-13(23)7-10-17(16)25-20(18)24-14-3-1-2-4-14/h5-11,14,26H,1-4H2,(H,24,25)
InChIKeyUCFCESDQCHUPKH-UHFFFAOYSA-N
XLogP5.64
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.76
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-8-chloro-4-(cyclopentylamino)-1H-pyrazolo[4,3-c]quinolin-3-one?
The IUPAC name of 2-(4-bromophenyl)-8-chloro-4-(cyclopentylamino)-1H-pyrazolo[4,3-c]quinolin-3-one (CID 141107451) is 2-(4-bromophenyl)-8-chloro-4-(cyclopentylamino)-1H-pyrazolo[4,3-c]quinolin-3-one.
What is the SMILES notation for 2-(4-bromophenyl)-8-chloro-4-(cyclopentylamino)-1H-pyrazolo[4,3-c]quinolin-3-one?
The canonical SMILES for 2-(4-bromophenyl)-8-chloro-4-(cyclopentylamino)-1H-pyrazolo[4,3-c]quinolin-3-one is O=c1c2c(NC3CCCC3)nc3ccc(Cl)cc3c2[nH]n1-c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-8-chloro-4-(cyclopentylamino)-1H-pyrazolo[4,3-c]quinolin-3-one?
The InChIKey is UCFCESDQCHUPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN4O/c22-12-5-8-15(9-6-12)27-21(28)18-19(26-27)16-11-13(23)7-10-17(16)25-20(18)24-14-3-1-2-4-14/h5-11,14,26H,1-4H2,(H,24,25).
What are the key properties of 2-(4-bromophenyl)-8-chloro-4-(cyclopentylamino)-1H-pyrazolo[4,3-c]quinolin-3-one?
2-(4-bromophenyl)-8-chloro-4-(cyclopentylamino)-1H-pyrazolo[4,3-c]quinolin-3-one has a molecular weight of 457.76 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-8-chloro-4-(cyclopentylamino)-1H-pyrazolo[4,3-c]quinolin-3-one is sourced from PubChem (CID 141107451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).