N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-3-phenylprop-2-enamide

C25H24N4O2 — CID 71837307

IUPACN-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-3-phenylprop-2-enamide
SMILESCc1cc(C)n(Cc2nc(-c3ccc(NC(=O)C=Cc4ccccc4)cc3)oc2C)n1
InChIInChI=1S/C25H24N4O2/c1-17-15-18(2)29(28-17)16-23-19(3)31-25(27-23)21-10-12-22(13-11-21)26-24(30)14-9-20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,26,30)
InChIKeyHRULJZAQHRGWBH-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.16
Rot. Bonds6

About N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-3-phenylprop-2-enamide

N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-3-phenylprop-2-enamide (PubChem CID 71837307) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-3-phenylprop-2-enamide
PubChem CID71837307
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC NameN-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-3-phenylprop-2-enamide
SMILESCc1cc(C)n(Cc2nc(-c3ccc(NC(=O)C=Cc4ccccc4)cc3)oc2C)n1
InChIInChI=1S/C25H24N4O2/c1-17-15-18(2)29(28-17)16-23-19(3)31-25(27-23)21-10-12-22(13-11-21)26-24(30)14-9-20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,26,30)
InChIKeyHRULJZAQHRGWBH-UHFFFAOYSA-N
XLogP5.16
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-3-phenylprop-2-enamide (CID 71837307) is N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-3-phenylprop-2-enamide is Cc1cc(C)n(Cc2nc(-c3ccc(NC(=O)C=Cc4ccccc4)cc3)oc2C)n1.
What is the InChIKey of N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-3-phenylprop-2-enamide?
The InChIKey is HRULJZAQHRGWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-17-15-18(2)29(28-17)16-23-19(3)31-25(27-23)21-10-12-22(13-11-21)26-24(30)14-9-20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,26,30).
What are the key properties of N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-3-phenylprop-2-enamide?
N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 412.49 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 71837307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).