3-benzamido-4-bromo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide

C26H19BrN6O3 — CID 23630513

IUPAC3-benzamido-4-bromo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1Br)c1ccccc1
InChIInChI=1S/C26H19BrN6O3/c27-19-21(32-33-22(19)30-24(34)16-11-5-2-6-12-16)25(35)31-23-26(36)28-18-14-8-7-13-17(18)20(29-23)15-9-3-1-4-10-15/h1-14,23H,(H,28,36)(H,31,35)(H2,30,32,33,34)
InChIKeyBEPXHHMZTMDGJY-UHFFFAOYSA-N
MW543.38 g/mol
LogP3.97
Rot. Bonds5

About 3-benzamido-4-bromo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide

3-benzamido-4-bromo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide (PubChem CID 23630513) has the molecular formula C26H19BrN6O3 and a molecular weight of 543.38 g/mol. Its IUPAC name is 3-benzamido-4-bromo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-benzamido-4-bromo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide
PubChem CID23630513
Molecular FormulaC26H19BrN6O3
Molecular Weight543.38 g/mol
Exact Mass542.07
IUPAC Name3-benzamido-4-bromo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1Br)c1ccccc1
InChIInChI=1S/C26H19BrN6O3/c27-19-21(32-33-22(19)30-24(34)16-11-5-2-6-12-16)25(35)31-23-26(36)28-18-14-8-7-13-17(18)20(29-23)15-9-3-1-4-10-15/h1-14,23H,(H,28,36)(H,31,35)(H2,30,32,33,34)
InChIKeyBEPXHHMZTMDGJY-UHFFFAOYSA-N
XLogP3.97
TPSA128.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.38
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzamido-4-bromo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-benzamido-4-bromo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide (CID 23630513) is 3-benzamido-4-bromo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-benzamido-4-bromo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-benzamido-4-bromo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide is O=C(Nc1n[nH]c(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1Br)c1ccccc1.
What is the InChIKey of 3-benzamido-4-bromo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is BEPXHHMZTMDGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN6O3/c27-19-21(32-33-22(19)30-24(34)16-11-5-2-6-12-16)25(35)31-23-26(36)28-18-14-8-7-13-17(18)20(29-23)15-9-3-1-4-10-15/h1-14,23H,(H,28,36)(H,31,35)(H2,30,32,33,34).
What are the key properties of 3-benzamido-4-bromo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide?
3-benzamido-4-bromo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 543.38 g/mol, XLogP of 3.97, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-4-bromo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 23630513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).