8,9-dichloro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide

C12H9Cl2N3O2 — CID 82251977

IUPAC8,9-dichloro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide
SMILESNC(=O)c1[nH]nc2c1CCOc1cc(Cl)c(Cl)cc1-2
InChIInChI=1S/C12H9Cl2N3O2/c13-7-3-6-9(4-8(7)14)19-2-1-5-10(6)16-17-11(5)12(15)18/h3-4H,1-2H2,(H2,15,18)(H,16,17)
InChIKeyLPUWCBSSEMENSO-UHFFFAOYSA-N
MW298.13 g/mol
LogP2.42
Rot. Bonds1

About 8,9-dichloro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide

8,9-dichloro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide (PubChem CID 82251977) has the molecular formula C12H9Cl2N3O2 and a molecular weight of 298.13 g/mol. Its IUPAC name is 8,9-dichloro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name8,9-dichloro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide
PubChem CID82251977
Molecular FormulaC12H9Cl2N3O2
Molecular Weight298.13 g/mol
Exact Mass297.01
IUPAC Name8,9-dichloro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide
SMILESNC(=O)c1[nH]nc2c1CCOc1cc(Cl)c(Cl)cc1-2
InChIInChI=1S/C12H9Cl2N3O2/c13-7-3-6-9(4-8(7)14)19-2-1-5-10(6)16-17-11(5)12(15)18/h3-4H,1-2H2,(H2,15,18)(H,16,17)
InChIKeyLPUWCBSSEMENSO-UHFFFAOYSA-N
XLogP2.42
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8,9-dichloro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide?
The IUPAC name of 8,9-dichloro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide (CID 82251977) is 8,9-dichloro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide.
What is the SMILES notation for 8,9-dichloro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide?
The canonical SMILES for 8,9-dichloro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide is NC(=O)c1[nH]nc2c1CCOc1cc(Cl)c(Cl)cc1-2.
What is the InChIKey of 8,9-dichloro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide?
The InChIKey is LPUWCBSSEMENSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2/c13-7-3-6-9(4-8(7)14)19-2-1-5-10(6)16-17-11(5)12(15)18/h3-4H,1-2H2,(H2,15,18)(H,16,17).
What are the key properties of 8,9-dichloro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide?
8,9-dichloro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide has a molecular weight of 298.13 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dichloro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide is sourced from PubChem (CID 82251977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).