4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]-N-phenylquinolin-2-amine

C23H21ClN4O — CID 137409170

IUPAC4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]-N-phenylquinolin-2-amine
SMILESClc1cc(Nc2ccccc2)nc2cc(-c3ccnn3C3CCCCO3)ccc12
InChIInChI=1S/C23H21ClN4O/c24-19-15-22(26-17-6-2-1-3-7-17)27-20-14-16(9-10-18(19)20)21-11-12-25-28(21)23-8-4-5-13-29-23/h1-3,6-7,9-12,14-15,23H,4-5,8,13H2,(H,26,27)
InChIKeyQUDQCVVBYSLIJG-UHFFFAOYSA-N
MW404.90 g/mol
LogP6.19
Rot. Bonds4

About 4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]-N-phenylquinolin-2-amine

4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]-N-phenylquinolin-2-amine (PubChem CID 137409170) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is 4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]-N-phenylquinolin-2-amine.

Molecular Properties

Compound Name4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]-N-phenylquinolin-2-amine
PubChem CID137409170
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]-N-phenylquinolin-2-amine
SMILESClc1cc(Nc2ccccc2)nc2cc(-c3ccnn3C3CCCCO3)ccc12
InChIInChI=1S/C23H21ClN4O/c24-19-15-22(26-17-6-2-1-3-7-17)27-20-14-16(9-10-18(19)20)21-11-12-25-28(21)23-8-4-5-13-29-23/h1-3,6-7,9-12,14-15,23H,4-5,8,13H2,(H,26,27)
InChIKeyQUDQCVVBYSLIJG-UHFFFAOYSA-N
XLogP6.19
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.90
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]-N-phenylquinolin-2-amine?
The IUPAC name of 4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]-N-phenylquinolin-2-amine (CID 137409170) is 4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]-N-phenylquinolin-2-amine.
What is the SMILES notation for 4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]-N-phenylquinolin-2-amine?
The canonical SMILES for 4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]-N-phenylquinolin-2-amine is Clc1cc(Nc2ccccc2)nc2cc(-c3ccnn3C3CCCCO3)ccc12.
What is the InChIKey of 4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]-N-phenylquinolin-2-amine?
The InChIKey is QUDQCVVBYSLIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O/c24-19-15-22(26-17-6-2-1-3-7-17)27-20-14-16(9-10-18(19)20)21-11-12-25-28(21)23-8-4-5-13-29-23/h1-3,6-7,9-12,14-15,23H,4-5,8,13H2,(H,26,27).
What are the key properties of 4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]-N-phenylquinolin-2-amine?
4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]-N-phenylquinolin-2-amine has a molecular weight of 404.90 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]-N-phenylquinolin-2-amine is sourced from PubChem (CID 137409170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).