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

C24H18ClN3O — CID 175684542

IUPAC2-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2-c2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C24H18ClN3O/c1-16-7-9-18(10-8-16)23-20(15-28(27-23)14-17-5-3-2-4-6-17)24-26-21-13-19(25)11-12-22(21)29-24/h2-13,15H,14H2,1H3
InChIKeyCCFPAZUHUYWKOT-UHFFFAOYSA-N
MW399.88 g/mol
LogP6.37
Rot. Bonds4

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

2-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole (PubChem CID 175684542) has the molecular formula C24H18ClN3O and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole
PubChem CID175684542
Molecular FormulaC24H18ClN3O
Molecular Weight399.88 g/mol
Exact Mass399.11
IUPAC Name2-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2-c2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C24H18ClN3O/c1-16-7-9-18(10-8-16)23-20(15-28(27-23)14-17-5-3-2-4-6-17)24-26-21-13-19(25)11-12-22(21)29-24/h2-13,15H,14H2,1H3
InChIKeyCCFPAZUHUYWKOT-UHFFFAOYSA-N
XLogP6.37
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.88
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(5-Chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole
CID 44513647
2-chloro-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
CID 125636089
2-[5-(1-Methylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazole;hydrochloride
CID 49798417
2-[1-(3,4-Difluorophenyl)pyrazol-4-yl]-1,3-benzoxazole
CID 49866151
2-[1-(3,4-Difluorophenyl)pyrazol-4-yl]-5-methyl-1,3-benzoxazole
CID 49866186
2-[1-(3,4-Difluorophenyl)pyrazol-4-yl]-6-methyl-1,3-benzoxazole
CID 49866187
2-[1-(3,4-Difluorophenyl)pyrazol-4-yl]-5-fluoro-1,3-benzoxazole
CID 49866188
5-Chloro-2-[1-(3,4-difluorophenyl)pyrazol-4-yl]-1,3-benzoxazole
CID 49866189
2-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-1,3-benzoxazole
CID 45784085

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole?
The IUPAC name of 2-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole (CID 175684542) is 2-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole.
What is the SMILES notation for 2-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole?
The canonical SMILES for 2-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole is Cc1ccc(-c2nn(Cc3ccccc3)cc2-c2nc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of 2-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole?
The InChIKey is CCFPAZUHUYWKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O/c1-16-7-9-18(10-8-16)23-20(15-28(27-23)14-17-5-3-2-4-6-17)24-26-21-13-19(25)11-12-22(21)29-24/h2-13,15H,14H2,1H3.
What are the key properties of 2-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole?
2-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole has a molecular weight of 399.88 g/mol, XLogP of 6.37, 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-(4-methylphenyl)pyrazol-4-yl]-5-chloro-1,3-benzoxazole is sourced from PubChem (CID 175684542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).