1-benzyl-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-ethyl-1,2,4-triazolidine-3,5-dione

C20H22N6O3 — CID 57422495

IUPAC1-benzyl-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-ethyl-1,2,4-triazolidine-3,5-dione
SMILESCCn1c(=O)n(-c2cnn(Cc3c(C)noc3C)c2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C20H22N6O3/c1-4-24-19(27)26(20(28)25(24)11-16-8-6-5-7-9-16)17-10-21-23(12-17)13-18-14(2)22-29-15(18)3/h5-10,12H,4,11,13H2,1-3H3
InChIKeyBTLCMQNNBQBXLV-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.72
Rot. Bonds6

About 1-benzyl-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-ethyl-1,2,4-triazolidine-3,5-dione

1-benzyl-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-ethyl-1,2,4-triazolidine-3,5-dione (PubChem CID 57422495) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-benzyl-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-ethyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name1-benzyl-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-ethyl-1,2,4-triazolidine-3,5-dione
PubChem CID57422495
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name1-benzyl-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-ethyl-1,2,4-triazolidine-3,5-dione
SMILESCCn1c(=O)n(-c2cnn(Cc3c(C)noc3C)c2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C20H22N6O3/c1-4-24-19(27)26(20(28)25(24)11-16-8-6-5-7-9-16)17-10-21-23(12-17)13-18-14(2)22-29-15(18)3/h5-10,12H,4,11,13H2,1-3H3
InChIKeyBTLCMQNNBQBXLV-UHFFFAOYSA-N
XLogP1.72
TPSA92.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-ethyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 1-benzyl-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-ethyl-1,2,4-triazolidine-3,5-dione (CID 57422495) is 1-benzyl-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-ethyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 1-benzyl-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-ethyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 1-benzyl-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-ethyl-1,2,4-triazolidine-3,5-dione is CCn1c(=O)n(-c2cnn(Cc3c(C)noc3C)c2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-ethyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is BTLCMQNNBQBXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-4-24-19(27)26(20(28)25(24)11-16-8-6-5-7-9-16)17-10-21-23(12-17)13-18-14(2)22-29-15(18)3/h5-10,12H,4,11,13H2,1-3H3.
What are the key properties of 1-benzyl-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-ethyl-1,2,4-triazolidine-3,5-dione?
1-benzyl-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-ethyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 394.44 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-ethyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 57422495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).