2-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole

C24H18ClN3O2 — CID 175684553

IUPAC2-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2-c2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C24H18ClN3O2/c1-29-19-10-7-17(8-11-19)23-20(15-28(27-23)14-16-5-3-2-4-6-16)24-26-21-13-18(25)9-12-22(21)30-24/h2-13,15H,14H2,1H3
InChIKeyAEVIZQXKJVAYSL-UHFFFAOYSA-N
MW415.88 g/mol
LogP6.07
Rot. Bonds5

About 2-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole

2-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole (PubChem CID 175684553) has the molecular formula C24H18ClN3O2 and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole
PubChem CID175684553
Molecular FormulaC24H18ClN3O2
Molecular Weight415.88 g/mol
Exact Mass415.11
IUPAC Name2-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2-c2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C24H18ClN3O2/c1-29-19-10-7-17(8-11-19)23-20(15-28(27-23)14-16-5-3-2-4-6-16)24-26-21-13-18(25)9-12-22(21)30-24/h2-13,15H,14H2,1H3
InChIKeyAEVIZQXKJVAYSL-UHFFFAOYSA-N
XLogP6.07
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 44564855
1-[(5-Chloro-2-phenyl-1,3-benzoxazol-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 137644912
2-(3-chlorobenzyl)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
CID 24793958
US9138494, Example 3
CID 118375232
2-[1-(5-Chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 44512993
2-[1-(5-Chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 44513324
2-[1-(5-Chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 44513646
2-[1-(5-Chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole
CID 44513647
2-[5-(1-Methylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazole;hydrochloride
CID 49798417
2-[1-(3,4-Difluorophenyl)pyrazol-4-yl]-5-methyl-1,3-benzoxazole
CID 49866186
5-Chloro-2-[1-(3,4-difluorophenyl)pyrazol-4-yl]-1,3-benzoxazole
CID 49866189
2-(4-Chlorophenyl)-5-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3,4-oxadiazole
CID 90643447

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole?
The IUPAC name of 2-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole (CID 175684553) is 2-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole.
What is the SMILES notation for 2-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole?
The canonical SMILES for 2-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole is COc1ccc(-c2nn(Cc3ccccc3)cc2-c2nc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of 2-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole?
The InChIKey is AEVIZQXKJVAYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O2/c1-29-19-10-7-17(8-11-19)23-20(15-28(27-23)14-16-5-3-2-4-6-16)24-26-21-13-18(25)9-12-22(21)30-24/h2-13,15H,14H2,1H3.
What are the key properties of 2-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole?
2-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole has a molecular weight of 415.88 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole is sourced from PubChem (CID 175684553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).