6-bromo-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylquinoline-4-carboxamide

C21H17BrN4O — CID 995077

IUPAC6-bromo-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylquinoline-4-carboxamide
SMILESCn1cc(CNC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cn1
InChIInChI=1S/C21H17BrN4O/c1-26-13-14(12-24-26)11-23-21(27)18-10-20(15-5-3-2-4-6-15)25-19-8-7-16(22)9-17(18)19/h2-10,12-13H,11H2,1H3,(H,23,27)
InChIKeyZYPOYBGIGVWBFK-UHFFFAOYSA-N
MW421.30 g/mol
LogP4.33
Rot. Bonds4

About 6-bromo-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylquinoline-4-carboxamide

6-bromo-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylquinoline-4-carboxamide (PubChem CID 995077) has the molecular formula C21H17BrN4O and a molecular weight of 421.30 g/mol. Its IUPAC name is 6-bromo-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylquinoline-4-carboxamide
PubChem CID995077
Molecular FormulaC21H17BrN4O
Molecular Weight421.30 g/mol
Exact Mass420.06
IUPAC Name6-bromo-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylquinoline-4-carboxamide
SMILESCn1cc(CNC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cn1
InChIInChI=1S/C21H17BrN4O/c1-26-13-14(12-24-26)11-23-21(27)18-10-20(15-5-3-2-4-6-15)25-19-8-7-16(22)9-17(18)19/h2-10,12-13H,11H2,1H3,(H,23,27)
InChIKeyZYPOYBGIGVWBFK-UHFFFAOYSA-N
XLogP4.33
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-bromo-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 165430631
CID 165430631
CID 44384605
CID 44384605
CID 118660644
CID 118660644
CID 13093669
CID 13093669
CID 102167791
CID 102167791
CID 930554
CID 930554
CID 995079
CID 995079
CID 2220526
CID 2220526
CID 5182253
CID 5182253
CID 46907143
CID 46907143
CID 46907179
CID 46907179
CID 56669553
CID 56669553

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylquinoline-4-carboxamide (CID 995077) is 6-bromo-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylquinoline-4-carboxamide is Cn1cc(CNC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)cn1.
What is the InChIKey of 6-bromo-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is ZYPOYBGIGVWBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O/c1-26-13-14(12-24-26)11-23-21(27)18-10-20(15-5-3-2-4-6-15)25-19-8-7-16(22)9-17(18)19/h2-10,12-13H,11H2,1H3,(H,23,27).
What are the key properties of 6-bromo-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylquinoline-4-carboxamide?
6-bromo-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 421.30 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 995077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).