5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide

C21H19BrN4O2 — CID 139444628

IUPAC5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
SMILESO=C(N[C@@H]1CCc2cc(Br)ccc2NC1=O)c1cc(Cc2ccccc2)[nH]n1
InChIInChI=1S/C21H19BrN4O2/c22-15-7-9-17-14(11-15)6-8-18(20(27)23-17)24-21(28)19-12-16(25-26-19)10-13-4-2-1-3-5-13/h1-5,7,9,11-12,18H,6,8,10H2,(H,23,27)(H,24,28)(H,25,26)/t18-/m1/s1
InChIKeyRTYABKITNZQPGJ-GOSISDBHSA-N
MW439.31 g/mol
LogP3.45
Rot. Bonds4

About 5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide

5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide (PubChem CID 139444628) has the molecular formula C21H19BrN4O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is 5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
PubChem CID139444628
Molecular FormulaC21H19BrN4O2
Molecular Weight439.31 g/mol
Exact Mass438.07
IUPAC Name5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
SMILESO=C(N[C@@H]1CCc2cc(Br)ccc2NC1=O)c1cc(Cc2ccccc2)[nH]n1
InChIInChI=1S/C21H19BrN4O2/c22-15-7-9-17-14(11-15)6-8-18(20(27)23-17)24-21(28)19-12-16(25-26-19)10-13-4-2-1-3-5-13/h1-5,7,9,11-12,18H,6,8,10H2,(H,23,27)(H,24,28)(H,25,26)/t18-/m1/s1
InChIKeyRTYABKITNZQPGJ-GOSISDBHSA-N
XLogP3.45
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide (CID 139444628) is 5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide is O=C(N[C@@H]1CCc2cc(Br)ccc2NC1=O)c1cc(Cc2ccccc2)[nH]n1.
What is the InChIKey of 5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is RTYABKITNZQPGJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19BrN4O2/c22-15-7-9-17-14(11-15)6-8-18(20(27)23-17)24-21(28)19-12-16(25-26-19)10-13-4-2-1-3-5-13/h1-5,7,9,11-12,18H,6,8,10H2,(H,23,27)(H,24,28)(H,25,26)/t18-/m1/s1.
What are the key properties of 5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide?
5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 439.31 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 139444628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).