2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-1,3-benzoxazole

C16H9Cl2N3O — CID 1484562

IUPAC2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-1,3-benzoxazole
SMILESClc1ccc(-n2cc(-c3nc4ccccc4o3)cn2)c(Cl)c1
InChIInChI=1S/C16H9Cl2N3O/c17-11-5-6-14(12(18)7-11)21-9-10(8-19-21)16-20-13-3-1-2-4-15(13)22-16/h1-9H
InChIKeyQUPZJTDJFCMCJA-UHFFFAOYSA-N
MW330.17 g/mol
LogP4.99
Rot. Bonds2

About 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-1,3-benzoxazole

2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-1,3-benzoxazole (PubChem CID 1484562) has the molecular formula C16H9Cl2N3O and a molecular weight of 330.17 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-1,3-benzoxazole
PubChem CID1484562
Molecular FormulaC16H9Cl2N3O
Molecular Weight330.17 g/mol
Exact Mass329.01
IUPAC Name2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-1,3-benzoxazole
SMILESClc1ccc(-n2cc(-c3nc4ccccc4o3)cn2)c(Cl)c1
InChIInChI=1S/C16H9Cl2N3O/c17-11-5-6-14(12(18)7-11)21-9-10(8-19-21)16-20-13-3-1-2-4-15(13)22-16/h1-9H
InChIKeyQUPZJTDJFCMCJA-UHFFFAOYSA-N
XLogP4.99
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-1,3-benzoxazole (CID 1484562) is 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-1,3-benzoxazole is Clc1ccc(-n2cc(-c3nc4ccccc4o3)cn2)c(Cl)c1.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-1,3-benzoxazole?
The InChIKey is QUPZJTDJFCMCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3O/c17-11-5-6-14(12(18)7-11)21-9-10(8-19-21)16-20-13-3-1-2-4-15(13)22-16/h1-9H.
What are the key properties of 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-1,3-benzoxazole?
2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-1,3-benzoxazole has a molecular weight of 330.17 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)pyrazol-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 1484562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).