N-[(E)-1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propylamino]-3-oxoprop-1-en-2-yl]benzamide

C30H30BrN5O2 — CID 2131991

IUPACN-[(E)-1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propylamino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)CCCNC(=O)/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C30H30BrN5O2/c1-35(2)19-9-18-32-30(38)27(33-29(37)23-10-5-3-6-11-23)20-24-21-36(26-12-7-4-8-13-26)34-28(24)22-14-16-25(31)17-15-22/h3-8,10-17,20-21H,9,18-19H2,1-2H3,(H,32,38)(H,33,37)/b27-20+
InChIKeyMWYIXQAUBRUZSA-NHFJDJAPSA-N
MW572.51 g/mol
LogP5.14
Rot. Bonds10

About N-[(E)-1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propylamino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propylamino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2131991) has the molecular formula C30H30BrN5O2 and a molecular weight of 572.51 g/mol. Its IUPAC name is N-[(E)-1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propylamino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propylamino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2131991
Molecular FormulaC30H30BrN5O2
Molecular Weight572.51 g/mol
Exact Mass571.16
IUPAC NameN-[(E)-1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propylamino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)CCCNC(=O)/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C30H30BrN5O2/c1-35(2)19-9-18-32-30(38)27(33-29(37)23-10-5-3-6-11-23)20-24-21-36(26-12-7-4-8-13-26)34-28(24)22-14-16-25(31)17-15-22/h3-8,10-17,20-21H,9,18-19H2,1-2H3,(H,32,38)(H,33,37)/b27-20+
InChIKeyMWYIXQAUBRUZSA-NHFJDJAPSA-N
XLogP5.14
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.51
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(E)-1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propylamino]-3-oxoprop-1-en-2-yl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propylamino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propylamino]-3-oxoprop-1-en-2-yl]benzamide (CID 2131991) is N-[(E)-1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propylamino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propylamino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propylamino]-3-oxoprop-1-en-2-yl]benzamide is CN(C)CCCNC(=O)/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propylamino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is MWYIXQAUBRUZSA-NHFJDJAPSA-N. The full InChI is InChI=1S/C30H30BrN5O2/c1-35(2)19-9-18-32-30(38)27(33-29(37)23-10-5-3-6-11-23)20-24-21-36(26-12-7-4-8-13-26)34-28(24)22-14-16-25(31)17-15-22/h3-8,10-17,20-21H,9,18-19H2,1-2H3,(H,32,38)(H,33,37)/b27-20+.
What are the key properties of N-[(E)-1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propylamino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propylamino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 572.51 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propylamino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2131991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).