1-[3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxopropyl]pyrazole-4-carboxylic acid

C21H26Br2N4O3 — CID 19482891

IUPAC1-[3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESCN(Cc1cc(Br)cc(Br)c1NC(=O)CCn1cc(C(=O)O)cn1)C1CCCCC1
InChIInChI=1S/C21H26Br2N4O3/c1-26(17-5-3-2-4-6-17)12-14-9-16(22)10-18(23)20(14)25-19(28)7-8-27-13-15(11-24-27)21(29)30/h9-11,13,17H,2-8,12H2,1H3,(H,25,28)(H,29,30)
InChIKeyOLPZVYWUZAUKDJ-UHFFFAOYSA-N
MW542.27 g/mol
LogP4.90
Rot. Bonds8

About 1-[3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxopropyl]pyrazole-4-carboxylic acid

1-[3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxopropyl]pyrazole-4-carboxylic acid (PubChem CID 19482891) has the molecular formula C21H26Br2N4O3 and a molecular weight of 542.27 g/mol. Its IUPAC name is 1-[3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxopropyl]pyrazole-4-carboxylic acid
PubChem CID19482891
Molecular FormulaC21H26Br2N4O3
Molecular Weight542.27 g/mol
Exact Mass540.04
IUPAC Name1-[3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESCN(Cc1cc(Br)cc(Br)c1NC(=O)CCn1cc(C(=O)O)cn1)C1CCCCC1
InChIInChI=1S/C21H26Br2N4O3/c1-26(17-5-3-2-4-6-17)12-14-9-16(22)10-18(23)20(14)25-19(28)7-8-27-13-15(11-24-27)21(29)30/h9-11,13,17H,2-8,12H2,1H3,(H,25,28)(H,29,30)
InChIKeyOLPZVYWUZAUKDJ-UHFFFAOYSA-N
XLogP4.90
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.27
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxopropyl]pyrazole-4-carboxylic acid 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 1-[3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxopropyl]pyrazole-4-carboxylic acid (CID 19482891) is 1-[3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxopropyl]pyrazole-4-carboxylic acid is CN(Cc1cc(Br)cc(Br)c1NC(=O)CCn1cc(C(=O)O)cn1)C1CCCCC1.
What is the InChIKey of 1-[3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxopropyl]pyrazole-4-carboxylic acid?
The InChIKey is OLPZVYWUZAUKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Br2N4O3/c1-26(17-5-3-2-4-6-17)12-14-9-16(22)10-18(23)20(14)25-19(28)7-8-27-13-15(11-24-27)21(29)30/h9-11,13,17H,2-8,12H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 1-[3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxopropyl]pyrazole-4-carboxylic acid?
1-[3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxopropyl]pyrazole-4-carboxylic acid has a molecular weight of 542.27 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19482891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).