1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazinan-2-one

C19H22N6O2 — CID 57422418

IUPAC1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazinan-2-one
SMILESCc1noc(C)c1Cn1cc(N2CNCN(Cc3ccccc3)C2=O)cn1
InChIInChI=1S/C19H22N6O2/c1-14-18(15(2)27-22-14)11-24-10-17(8-21-24)25-13-20-12-23(19(25)26)9-16-6-4-3-5-7-16/h3-8,10,20H,9,11-13H2,1-2H3
InChIKeyUMMIILJDYOTPSS-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.48
Rot. Bonds5

About 1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazinan-2-one

1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazinan-2-one (PubChem CID 57422418) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazinan-2-one
PubChem CID57422418
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazinan-2-one
SMILESCc1noc(C)c1Cn1cc(N2CNCN(Cc3ccccc3)C2=O)cn1
InChIInChI=1S/C19H22N6O2/c1-14-18(15(2)27-22-14)11-24-10-17(8-21-24)25-13-20-12-23(19(25)26)9-16-6-4-3-5-7-16/h3-8,10,20H,9,11-13H2,1-2H3
InChIKeyUMMIILJDYOTPSS-UHFFFAOYSA-N
XLogP2.48
TPSA79.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazinan-2-one?
The IUPAC name of 1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazinan-2-one (CID 57422418) is 1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazinan-2-one.
What is the SMILES notation for 1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazinan-2-one?
The canonical SMILES for 1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazinan-2-one is Cc1noc(C)c1Cn1cc(N2CNCN(Cc3ccccc3)C2=O)cn1.
What is the InChIKey of 1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazinan-2-one?
The InChIKey is UMMIILJDYOTPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-14-18(15(2)27-22-14)11-24-10-17(8-21-24)25-13-20-12-23(19(25)26)9-16-6-4-3-5-7-16/h3-8,10,20H,9,11-13H2,1-2H3.
What are the key properties of 1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazinan-2-one?
1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazinan-2-one has a molecular weight of 366.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1,3,5-triazinan-2-one is sourced from PubChem (CID 57422418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).