2-tert-butyl-5-[3-[4-(2-methylbutan-2-yl)phenyl]pyrazol-1-yl]-1,3-oxazole-4-carbonitrile

C22H26N4O — CID 170774971

IUPAC2-tert-butyl-5-[3-[4-(2-methylbutan-2-yl)phenyl]pyrazol-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCCC(C)(C)c1ccc(-c2ccn(-c3oc(C(C)(C)C)nc3C#N)n2)cc1
InChIInChI=1S/C22H26N4O/c1-7-22(5,6)16-10-8-15(9-11-16)17-12-13-26(25-17)19-18(14-23)24-20(27-19)21(2,3)4/h8-13H,7H2,1-6H3
InChIKeyAWERKTHDCHLCIB-UHFFFAOYSA-N
MW362.48 g/mol
LogP5.38
Rot. Bonds4

About 2-tert-butyl-5-[3-[4-(2-methylbutan-2-yl)phenyl]pyrazol-1-yl]-1,3-oxazole-4-carbonitrile

2-tert-butyl-5-[3-[4-(2-methylbutan-2-yl)phenyl]pyrazol-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 170774971) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-tert-butyl-5-[3-[4-(2-methylbutan-2-yl)phenyl]pyrazol-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-5-[3-[4-(2-methylbutan-2-yl)phenyl]pyrazol-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID170774971
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name2-tert-butyl-5-[3-[4-(2-methylbutan-2-yl)phenyl]pyrazol-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCCC(C)(C)c1ccc(-c2ccn(-c3oc(C(C)(C)C)nc3C#N)n2)cc1
InChIInChI=1S/C22H26N4O/c1-7-22(5,6)16-10-8-15(9-11-16)17-12-13-26(25-17)19-18(14-23)24-20(27-19)21(2,3)4/h8-13H,7H2,1-6H3
InChIKeyAWERKTHDCHLCIB-UHFFFAOYSA-N
XLogP5.38
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.48
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[3-[4-(2-methylbutan-2-yl)phenyl]pyrazol-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-tert-butyl-5-[3-[4-(2-methylbutan-2-yl)phenyl]pyrazol-1-yl]-1,3-oxazole-4-carbonitrile (CID 170774971) is 2-tert-butyl-5-[3-[4-(2-methylbutan-2-yl)phenyl]pyrazol-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-tert-butyl-5-[3-[4-(2-methylbutan-2-yl)phenyl]pyrazol-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-tert-butyl-5-[3-[4-(2-methylbutan-2-yl)phenyl]pyrazol-1-yl]-1,3-oxazole-4-carbonitrile is CCC(C)(C)c1ccc(-c2ccn(-c3oc(C(C)(C)C)nc3C#N)n2)cc1.
What is the InChIKey of 2-tert-butyl-5-[3-[4-(2-methylbutan-2-yl)phenyl]pyrazol-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is AWERKTHDCHLCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-7-22(5,6)16-10-8-15(9-11-16)17-12-13-26(25-17)19-18(14-23)24-20(27-19)21(2,3)4/h8-13H,7H2,1-6H3.
What are the key properties of 2-tert-butyl-5-[3-[4-(2-methylbutan-2-yl)phenyl]pyrazol-1-yl]-1,3-oxazole-4-carbonitrile?
2-tert-butyl-5-[3-[4-(2-methylbutan-2-yl)phenyl]pyrazol-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 362.48 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[3-[4-(2-methylbutan-2-yl)phenyl]pyrazol-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 170774971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).