N-(2-acetamidoethyl)-N-benzyl-8-bromo-1-propan-2-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C25H27BrN4O3 — CID 155536161

IUPACN-(2-acetamidoethyl)-N-benzyl-8-bromo-1-propan-2-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C(C)C)c2c1COc1ccc(Br)cc1-2
InChIInChI=1S/C25H27BrN4O3/c1-16(2)30-24-20-13-19(26)9-10-22(20)33-15-21(24)23(28-30)25(32)29(12-11-27-17(3)31)14-18-7-5-4-6-8-18/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,27,31)
InChIKeyTUHOYBHJLSWAIV-UHFFFAOYSA-N
MW511.42 g/mol
LogP4.56
Rot. Bonds7

About N-(2-acetamidoethyl)-N-benzyl-8-bromo-1-propan-2-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

N-(2-acetamidoethyl)-N-benzyl-8-bromo-1-propan-2-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 155536161) has the molecular formula C25H27BrN4O3 and a molecular weight of 511.42 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-N-benzyl-8-bromo-1-propan-2-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-N-benzyl-8-bromo-1-propan-2-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID155536161
Molecular FormulaC25H27BrN4O3
Molecular Weight511.42 g/mol
Exact Mass510.13
IUPAC NameN-(2-acetamidoethyl)-N-benzyl-8-bromo-1-propan-2-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C(C)C)c2c1COc1ccc(Br)cc1-2
InChIInChI=1S/C25H27BrN4O3/c1-16(2)30-24-20-13-19(26)9-10-22(20)33-15-21(24)23(28-30)25(32)29(12-11-27-17(3)31)14-18-7-5-4-6-8-18/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,27,31)
InChIKeyTUHOYBHJLSWAIV-UHFFFAOYSA-N
XLogP4.56
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-acetamidoethyl)-N-benzyl-8-bromo-1-propan-2-yl-4H-chromeno[3,4-d]pyrazole-3-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

Methyl 2-{1-methyl-1H,4H-chromeno[4,3-C]pyrazole-3-amido}benzoate
CID 16017038
Ethyl 4-{1-methyl-1H,4H-chromeno[4,3-C]pyrazole-3-amido}benzoate
CID 16017052
N-(2-acetamidoethyl)-N-benzyl-8-cyclopropyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657467
N-(2-acetamidoethyl)-N-benzyl-8-ethenyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657470
N-(2-acetamidoethyl)-8-bromo-N-[(4-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657481
N-(2-acetamidoethyl)-N-benzyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657485
N-(2-acetamidoethyl)-N-benzyl-8-bromo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657488
N-(2-acetamidoethyl)-8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657494
N-(2-acetamidoethyl)-N-benzyl-8-butan-2-yl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657507
N-(2-acetamidoethyl)-N-benzyl-8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657530
N-(2-acetamidoethyl)-N-benzyl-8-iodo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657534
N-(2-acetamidoethyl)-8-bromo-N-[(2-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657541

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-N-benzyl-8-bromo-1-propan-2-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-N-benzyl-8-bromo-1-propan-2-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 155536161) is N-(2-acetamidoethyl)-N-benzyl-8-bromo-1-propan-2-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-N-benzyl-8-bromo-1-propan-2-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-N-benzyl-8-bromo-1-propan-2-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is CC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C(C)C)c2c1COc1ccc(Br)cc1-2.
What is the InChIKey of N-(2-acetamidoethyl)-N-benzyl-8-bromo-1-propan-2-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is TUHOYBHJLSWAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O3/c1-16(2)30-24-20-13-19(26)9-10-22(20)33-15-21(24)23(28-30)25(32)29(12-11-27-17(3)31)14-18-7-5-4-6-8-18/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,27,31).
What are the key properties of N-(2-acetamidoethyl)-N-benzyl-8-bromo-1-propan-2-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-(2-acetamidoethyl)-N-benzyl-8-bromo-1-propan-2-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 511.42 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-N-benzyl-8-bromo-1-propan-2-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 155536161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).