N-(2-acetamidoethyl)-N-benzyl-8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide

C25H27BrN4O3 — CID 155540812

IUPACN-(2-acetamidoethyl)-N-benzyl-8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1C(C)(C)Oc1ccc(Br)cc1-2
InChIInChI=1S/C25H27BrN4O3/c1-16(31)27-12-13-30(15-17-8-6-5-7-9-17)24(32)22-21-23(29(4)28-22)19-14-18(26)10-11-20(19)33-25(21,2)3/h5-11,14H,12-13,15H2,1-4H3,(H,27,31)
InChIKeyCFUGYMRDZZPXBR-UHFFFAOYSA-N
MW511.42 g/mol
LogP4.26
Rot. Bonds6

About N-(2-acetamidoethyl)-N-benzyl-8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide

N-(2-acetamidoethyl)-N-benzyl-8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 155540812) 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-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-N-benzyl-8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID155540812
Molecular FormulaC25H27BrN4O3
Molecular Weight511.42 g/mol
Exact Mass510.13
IUPAC NameN-(2-acetamidoethyl)-N-benzyl-8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1C(C)(C)Oc1ccc(Br)cc1-2
InChIInChI=1S/C25H27BrN4O3/c1-16(31)27-12-13-30(15-17-8-6-5-7-9-17)24(32)22-21-23(29(4)28-22)19-14-18(26)10-11-20(19)33-25(21,2)3/h5-11,14H,12-13,15H2,1-4H3,(H,27,31)
InChIKeyCFUGYMRDZZPXBR-UHFFFAOYSA-N
XLogP4.26
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-bromo-5-phenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 145966887
1-benzyl-4-bromo-5-phenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 145967754

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-N-benzyl-8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-N-benzyl-8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide (CID 155540812) is N-(2-acetamidoethyl)-N-benzyl-8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-N-benzyl-8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-N-benzyl-8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide is CC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1C(C)(C)Oc1ccc(Br)cc1-2.
What is the InChIKey of N-(2-acetamidoethyl)-N-benzyl-8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is CFUGYMRDZZPXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O3/c1-16(31)27-12-13-30(15-17-8-6-5-7-9-17)24(32)22-21-23(29(4)28-22)19-14-18(26)10-11-20(19)33-25(21,2)3/h5-11,14H,12-13,15H2,1-4H3,(H,27,31).
What are the key properties of N-(2-acetamidoethyl)-N-benzyl-8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide?
N-(2-acetamidoethyl)-N-benzyl-8-bromo-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 511.42 g/mol, XLogP of 4.26, 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-1,4,4-trimethylchromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 155540812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).