N-(2-acetamidoethyl)-N-benzyl-8-bromo-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxamide

C23H23BrN4O3 — CID 155567642

IUPACN-(2-acetamidoethyl)-N-benzyl-8-bromo-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxamide
SMILESCC(=O)NCCN(Cc1ccccc1)C(=O)c1c2c(nn1C)-c1cc(Br)ccc1OC2
InChIInChI=1S/C23H23BrN4O3/c1-15(29)25-10-11-28(13-16-6-4-3-5-7-16)23(30)22-19-14-31-20-9-8-17(24)12-18(20)21(19)26-27(22)2/h3-9,12H,10-11,13-14H2,1-2H3,(H,25,29)
InChIKeyKFKHUDFDKQBYKY-UHFFFAOYSA-N
MW483.37 g/mol
LogP3.52
Rot. Bonds6

About N-(2-acetamidoethyl)-N-benzyl-8-bromo-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxamide

N-(2-acetamidoethyl)-N-benzyl-8-bromo-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxamide (PubChem CID 155567642) has the molecular formula C23H23BrN4O3 and a molecular weight of 483.37 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-N-benzyl-8-bromo-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-N-benzyl-8-bromo-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxamide
PubChem CID155567642
Molecular FormulaC23H23BrN4O3
Molecular Weight483.37 g/mol
Exact Mass482.10
IUPAC NameN-(2-acetamidoethyl)-N-benzyl-8-bromo-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxamide
SMILESCC(=O)NCCN(Cc1ccccc1)C(=O)c1c2c(nn1C)-c1cc(Br)ccc1OC2
InChIInChI=1S/C23H23BrN4O3/c1-15(29)25-10-11-28(13-16-6-4-3-5-7-16)23(30)22-19-14-31-20-9-8-17(24)12-18(20)21(19)26-27(22)2/h3-9,12H,10-11,13-14H2,1-2H3,(H,25,29)
InChIKeyKFKHUDFDKQBYKY-UHFFFAOYSA-N
XLogP3.52
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-N-benzyl-8-bromo-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-N-benzyl-8-bromo-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxamide (CID 155567642) is N-(2-acetamidoethyl)-N-benzyl-8-bromo-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-N-benzyl-8-bromo-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-N-benzyl-8-bromo-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxamide is CC(=O)NCCN(Cc1ccccc1)C(=O)c1c2c(nn1C)-c1cc(Br)ccc1OC2.
What is the InChIKey of N-(2-acetamidoethyl)-N-benzyl-8-bromo-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxamide?
The InChIKey is KFKHUDFDKQBYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O3/c1-15(29)25-10-11-28(13-16-6-4-3-5-7-16)23(30)22-19-14-31-20-9-8-17(24)12-18(20)21(19)26-27(22)2/h3-9,12H,10-11,13-14H2,1-2H3,(H,25,29).
What are the key properties of N-(2-acetamidoethyl)-N-benzyl-8-bromo-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxamide?
N-(2-acetamidoethyl)-N-benzyl-8-bromo-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxamide has a molecular weight of 483.37 g/mol, XLogP of 3.52, 6 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-2-methyl-4H-chromeno[4,3-c]pyrazole-3-carboxamide is sourced from PubChem (CID 155567642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).