5-cyclopropyl-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-3-carboxamide

C18H20N4O3 — CID 91632313

IUPAC5-cyclopropyl-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
SMILESO=C(NCCN1Cc2ccccc2OCC1=O)c1cc(C2CC2)[nH]n1
InChIInChI=1S/C18H20N4O3/c23-17-11-25-16-4-2-1-3-13(16)10-22(17)8-7-19-18(24)15-9-14(20-21-15)12-5-6-12/h1-4,9,12H,5-8,10-11H2,(H,19,24)(H,20,21)
InChIKeyHHQQGDORHXNCOO-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.44
Rot. Bonds5

About 5-cyclopropyl-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-3-carboxamide

5-cyclopropyl-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-3-carboxamide (PubChem CID 91632313) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-cyclopropyl-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
PubChem CID91632313
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name5-cyclopropyl-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
SMILESO=C(NCCN1Cc2ccccc2OCC1=O)c1cc(C2CC2)[nH]n1
InChIInChI=1S/C18H20N4O3/c23-17-11-25-16-4-2-1-3-13(16)10-22(17)8-7-19-18(24)15-9-14(20-21-15)12-5-6-12/h1-4,9,12H,5-8,10-11H2,(H,19,24)(H,20,21)
InChIKeyHHQQGDORHXNCOO-UHFFFAOYSA-N
XLogP1.44
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-3-carboxamide (CID 91632313) is 5-cyclopropyl-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-3-carboxamide is O=C(NCCN1Cc2ccccc2OCC1=O)c1cc(C2CC2)[nH]n1.
What is the InChIKey of 5-cyclopropyl-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-3-carboxamide?
The InChIKey is HHQQGDORHXNCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-17-11-25-16-4-2-1-3-13(16)10-22(17)8-7-19-18(24)15-9-14(20-21-15)12-5-6-12/h1-4,9,12H,5-8,10-11H2,(H,19,24)(H,20,21).
What are the key properties of 5-cyclopropyl-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-3-carboxamide?
5-cyclopropyl-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-3-carboxamide has a molecular weight of 340.38 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 91632313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).