5-butyl-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole

C22H20ClN3O — CID 45273017

IUPAC5-butyl-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole
SMILESCCCCc1cc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)no1
InChIInChI=1S/C22H20ClN3O/c1-2-3-9-19-14-21(25-27-19)20-15-26(18-7-5-4-6-8-18)24-22(20)16-10-12-17(23)13-11-16/h4-8,10-15H,2-3,9H2,1H3
InChIKeyAQDPKAHIGNVBOE-UHFFFAOYSA-N
MW377.88 g/mol
LogP6.19
Rot. Bonds6

About 5-butyl-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole

5-butyl-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole (PubChem CID 45273017) has the molecular formula C22H20ClN3O and a molecular weight of 377.88 g/mol. Its IUPAC name is 5-butyl-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-butyl-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole
PubChem CID45273017
Molecular FormulaC22H20ClN3O
Molecular Weight377.88 g/mol
Exact Mass377.13
IUPAC Name5-butyl-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole
SMILESCCCCc1cc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)no1
InChIInChI=1S/C22H20ClN3O/c1-2-3-9-19-14-21(25-27-19)20-15-26(18-7-5-4-6-8-18)24-22(20)16-10-12-17(23)13-11-16/h4-8,10-15H,2-3,9H2,1H3
InChIKeyAQDPKAHIGNVBOE-UHFFFAOYSA-N
XLogP6.19
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.88
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole?
The IUPAC name of 5-butyl-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole (CID 45273017) is 5-butyl-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole.
What is the SMILES notation for 5-butyl-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole?
The canonical SMILES for 5-butyl-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole is CCCCc1cc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)no1.
What is the InChIKey of 5-butyl-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole?
The InChIKey is AQDPKAHIGNVBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O/c1-2-3-9-19-14-21(25-27-19)20-15-26(18-7-5-4-6-8-18)24-22(20)16-10-12-17(23)13-11-16/h4-8,10-15H,2-3,9H2,1H3.
What are the key properties of 5-butyl-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole?
5-butyl-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole has a molecular weight of 377.88 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole is sourced from PubChem (CID 45273017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).