5-chloro-2-(1H-pyrazol-4-yl)-1,3-benzoxazole

C10H6ClN3O — CID 612900

IUPAC5-chloro-2-(1H-pyrazol-4-yl)-1,3-benzoxazole
SMILESClc1ccc2oc(-c3cn[nH]c3)nc2c1
InChIInChI=1S/C10H6ClN3O/c11-7-1-2-9-8(3-7)14-10(15-9)6-4-12-13-5-6/h1-5H,(H,12,13)
InChIKeyWXGJYEGYASPRDN-UHFFFAOYSA-N
MW219.63 g/mol
LogP2.87
Rot. Bonds1

About 5-chloro-2-(1H-pyrazol-4-yl)-1,3-benzoxazole

5-chloro-2-(1H-pyrazol-4-yl)-1,3-benzoxazole (PubChem CID 612900) has the molecular formula C10H6ClN3O and a molecular weight of 219.63 g/mol. Its IUPAC name is 5-chloro-2-(1H-pyrazol-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(1H-pyrazol-4-yl)-1,3-benzoxazole
PubChem CID612900
Molecular FormulaC10H6ClN3O
Molecular Weight219.63 g/mol
Exact Mass219.02
IUPAC Name5-chloro-2-(1H-pyrazol-4-yl)-1,3-benzoxazole
SMILESClc1ccc2oc(-c3cn[nH]c3)nc2c1
InChIInChI=1S/C10H6ClN3O/c11-7-1-2-9-8(3-7)14-10(15-9)6-4-12-13-5-6/h1-5H,(H,12,13)
InChIKeyWXGJYEGYASPRDN-UHFFFAOYSA-N
XLogP2.87
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.63
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1H-pyrazol-4-yl)-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(1H-pyrazol-4-yl)-1,3-benzoxazole (CID 612900) is 5-chloro-2-(1H-pyrazol-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(1H-pyrazol-4-yl)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(1H-pyrazol-4-yl)-1,3-benzoxazole is Clc1ccc2oc(-c3cn[nH]c3)nc2c1.
What is the InChIKey of 5-chloro-2-(1H-pyrazol-4-yl)-1,3-benzoxazole?
The InChIKey is WXGJYEGYASPRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O/c11-7-1-2-9-8(3-7)14-10(15-9)6-4-12-13-5-6/h1-5H,(H,12,13).
What are the key properties of 5-chloro-2-(1H-pyrazol-4-yl)-1,3-benzoxazole?
5-chloro-2-(1H-pyrazol-4-yl)-1,3-benzoxazole has a molecular weight of 219.63 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1H-pyrazol-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 612900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).