N-(2-acetamidoethyl)-8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C23H22BrFN4O3 — CID 122657494

IUPACN-(2-acetamidoethyl)-8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC(=O)NCCN(Cc1cccc(F)c1)C(=O)c1nn(C)c2c1COc1ccc(Br)cc1-2
InChIInChI=1S/C23H22BrFN4O3/c1-14(30)26-8-9-29(12-15-4-3-5-17(25)10-15)23(31)21-19-13-32-20-7-6-16(24)11-18(20)22(19)28(2)27-21/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,26,30)
InChIKeyXEKGISSNNSOVTC-UHFFFAOYSA-N
MW501.36 g/mol
LogP3.66
Rot. Bonds6

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

N-(2-acetamidoethyl)-8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 122657494) has the molecular formula C23H22BrFN4O3 and a molecular weight of 501.36 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID122657494
Molecular FormulaC23H22BrFN4O3
Molecular Weight501.36 g/mol
Exact Mass500.09
IUPAC NameN-(2-acetamidoethyl)-8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC(=O)NCCN(Cc1cccc(F)c1)C(=O)c1nn(C)c2c1COc1ccc(Br)cc1-2
InChIInChI=1S/C23H22BrFN4O3/c1-14(30)26-8-9-29(12-15-4-3-5-17(25)10-15)23(31)21-19-13-32-20-7-6-16(24)11-18(20)22(19)28(2)27-21/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,26,30)
InChIKeyXEKGISSNNSOVTC-UHFFFAOYSA-N
XLogP3.66
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]ethylamino]benzoic acid
CID 118063558
4-fluoro-3-[[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid
CID 118063583
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)-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
4-bromo-1-(2-fluorophenyl)-5-phenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 145964736

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 122657494) is N-(2-acetamidoethyl)-8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is CC(=O)NCCN(Cc1cccc(F)c1)C(=O)c1nn(C)c2c1COc1ccc(Br)cc1-2.
What is the InChIKey of N-(2-acetamidoethyl)-8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is XEKGISSNNSOVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN4O3/c1-14(30)26-8-9-29(12-15-4-3-5-17(25)10-15)23(31)21-19-13-32-20-7-6-16(24)11-18(20)22(19)28(2)27-21/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,26,30).
What are the key properties of N-(2-acetamidoethyl)-8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-(2-acetamidoethyl)-8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 501.36 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 122657494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).