2-(1-benzyl-3-phenylpyrazol-4-yl)-5-chloro-1,3-benzoxazole

C23H16ClN3O — CID 175684540

IUPAC2-(1-benzyl-3-phenylpyrazol-4-yl)-5-chloro-1,3-benzoxazole
SMILESClc1ccc2oc(-c3cn(Cc4ccccc4)nc3-c3ccccc3)nc2c1
InChIInChI=1S/C23H16ClN3O/c24-18-11-12-21-20(13-18)25-23(28-21)19-15-27(14-16-7-3-1-4-8-16)26-22(19)17-9-5-2-6-10-17/h1-13,15H,14H2
InChIKeyDKYRRKPDYFNZOQ-UHFFFAOYSA-N
MW385.85 g/mol
LogP6.06
Rot. Bonds4

About 2-(1-benzyl-3-phenylpyrazol-4-yl)-5-chloro-1,3-benzoxazole

2-(1-benzyl-3-phenylpyrazol-4-yl)-5-chloro-1,3-benzoxazole (PubChem CID 175684540) has the molecular formula C23H16ClN3O and a molecular weight of 385.85 g/mol. Its IUPAC name is 2-(1-benzyl-3-phenylpyrazol-4-yl)-5-chloro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1-benzyl-3-phenylpyrazol-4-yl)-5-chloro-1,3-benzoxazole
PubChem CID175684540
Molecular FormulaC23H16ClN3O
Molecular Weight385.85 g/mol
Exact Mass385.10
IUPAC Name2-(1-benzyl-3-phenylpyrazol-4-yl)-5-chloro-1,3-benzoxazole
SMILESClc1ccc2oc(-c3cn(Cc4ccccc4)nc3-c3ccccc3)nc2c1
InChIInChI=1S/C23H16ClN3O/c24-18-11-12-21-20(13-18)25-23(28-21)19-15-27(14-16-7-3-1-4-8-16)26-22(19)17-9-5-2-6-10-17/h1-13,15H,14H2
InChIKeyDKYRRKPDYFNZOQ-UHFFFAOYSA-N
XLogP6.06
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.85
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-Chloro-1,3-benzoxazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 44256053
1-[(5-Chloro-2-phenyl-1,3-benzoxazol-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 137644912
5-Chloro-2-(pyridin-3-yl)-1,3-benzoxazole
CID 1084686
2-(3-chlorobenzyl)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
CID 24793958
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
CID 156898568
[(3aR,6aS)-2-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 137637342
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
5-Chloro-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-benzoxazole
CID 45829560
2-[5-(1-Methylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazole;hydrochloride
CID 49798417

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-3-phenylpyrazol-4-yl)-5-chloro-1,3-benzoxazole?
The IUPAC name of 2-(1-benzyl-3-phenylpyrazol-4-yl)-5-chloro-1,3-benzoxazole (CID 175684540) is 2-(1-benzyl-3-phenylpyrazol-4-yl)-5-chloro-1,3-benzoxazole.
What is the SMILES notation for 2-(1-benzyl-3-phenylpyrazol-4-yl)-5-chloro-1,3-benzoxazole?
The canonical SMILES for 2-(1-benzyl-3-phenylpyrazol-4-yl)-5-chloro-1,3-benzoxazole is Clc1ccc2oc(-c3cn(Cc4ccccc4)nc3-c3ccccc3)nc2c1.
What is the InChIKey of 2-(1-benzyl-3-phenylpyrazol-4-yl)-5-chloro-1,3-benzoxazole?
The InChIKey is DKYRRKPDYFNZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O/c24-18-11-12-21-20(13-18)25-23(28-21)19-15-27(14-16-7-3-1-4-8-16)26-22(19)17-9-5-2-6-10-17/h1-13,15H,14H2.
What are the key properties of 2-(1-benzyl-3-phenylpyrazol-4-yl)-5-chloro-1,3-benzoxazole?
2-(1-benzyl-3-phenylpyrazol-4-yl)-5-chloro-1,3-benzoxazole has a molecular weight of 385.85 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-3-phenylpyrazol-4-yl)-5-chloro-1,3-benzoxazole is sourced from PubChem (CID 175684540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).