2-[1-(1,2-benzoxazol-3-ylmethyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone

C23H17N7O2 — CID 162154735

IUPAC2-[1-(1,2-benzoxazol-3-ylmethyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone
SMILESO=C(Cc1cnn(Cc2noc3ccccc23)c1)c1n[nH]c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C23H17N7O2/c31-21(23-18-6-5-15(8-19(18)27-28-23)16-10-24-25-11-16)7-14-9-26-30(12-14)13-20-17-3-1-2-4-22(17)32-29-20/h1-6,8-12H,7,13H2,(H,24,25)(H,27,28)
InChIKeyZLRGLXPDBSZIPR-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.76
Rot. Bonds6

About 2-[1-(1,2-benzoxazol-3-ylmethyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone

2-[1-(1,2-benzoxazol-3-ylmethyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone (PubChem CID 162154735) has the molecular formula C23H17N7O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-[1-(1,2-benzoxazol-3-ylmethyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone.

Molecular Properties

Compound Name2-[1-(1,2-benzoxazol-3-ylmethyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone
PubChem CID162154735
Molecular FormulaC23H17N7O2
Molecular Weight423.44 g/mol
Exact Mass423.14
IUPAC Name2-[1-(1,2-benzoxazol-3-ylmethyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone
SMILESO=C(Cc1cnn(Cc2noc3ccccc23)c1)c1n[nH]c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C23H17N7O2/c31-21(23-18-6-5-15(8-19(18)27-28-23)16-10-24-25-11-16)7-14-9-26-30(12-14)13-20-17-3-1-2-4-22(17)32-29-20/h1-6,8-12H,7,13H2,(H,24,25)(H,27,28)
InChIKeyZLRGLXPDBSZIPR-UHFFFAOYSA-N
XLogP3.76
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2-benzoxazol-3-ylmethyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone?
The IUPAC name of 2-[1-(1,2-benzoxazol-3-ylmethyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone (CID 162154735) is 2-[1-(1,2-benzoxazol-3-ylmethyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone.
What is the SMILES notation for 2-[1-(1,2-benzoxazol-3-ylmethyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone?
The canonical SMILES for 2-[1-(1,2-benzoxazol-3-ylmethyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone is O=C(Cc1cnn(Cc2noc3ccccc23)c1)c1n[nH]c2cc(-c3cn[nH]c3)ccc12.
What is the InChIKey of 2-[1-(1,2-benzoxazol-3-ylmethyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone?
The InChIKey is ZLRGLXPDBSZIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N7O2/c31-21(23-18-6-5-15(8-19(18)27-28-23)16-10-24-25-11-16)7-14-9-26-30(12-14)13-20-17-3-1-2-4-22(17)32-29-20/h1-6,8-12H,7,13H2,(H,24,25)(H,27,28).
What are the key properties of 2-[1-(1,2-benzoxazol-3-ylmethyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone?
2-[1-(1,2-benzoxazol-3-ylmethyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone has a molecular weight of 423.44 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,2-benzoxazol-3-ylmethyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone is sourced from PubChem (CID 162154735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).