3-[1-[5-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one

C21H23N7O — CID 135990218

IUPAC3-[1-[5-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESC=CCn1nc(C)c(-c2c(-c3ccccc3)ncn2C(C)c2n[nH]c(=O)[nH]2)c1C
InChIInChI=1S/C21H23N7O/c1-5-11-28-14(3)17(13(2)26-28)19-18(16-9-7-6-8-10-16)22-12-27(19)15(4)20-23-21(29)25-24-20/h5-10,12,15H,1,11H2,2-4H3,(H2,23,24,25,29)
InChIKeyUIJGXSDJUXYJEF-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.24
Rot. Bonds6

About 3-[1-[5-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-[5-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135990218) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-[1-[5-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[5-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135990218
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name3-[1-[5-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESC=CCn1nc(C)c(-c2c(-c3ccccc3)ncn2C(C)c2n[nH]c(=O)[nH]2)c1C
InChIInChI=1S/C21H23N7O/c1-5-11-28-14(3)17(13(2)26-28)19-18(16-9-7-6-8-10-16)22-12-27(19)15(4)20-23-21(29)25-24-20/h5-10,12,15H,1,11H2,2-4H3,(H2,23,24,25,29)
InChIKeyUIJGXSDJUXYJEF-UHFFFAOYSA-N
XLogP3.24
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[5-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 135990218) is 3-[1-[5-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[5-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[5-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one is C=CCn1nc(C)c(-c2c(-c3ccccc3)ncn2C(C)c2n[nH]c(=O)[nH]2)c1C.
What is the InChIKey of 3-[1-[5-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is UIJGXSDJUXYJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-5-11-28-14(3)17(13(2)26-28)19-18(16-9-7-6-8-10-16)22-12-27(19)15(4)20-23-21(29)25-24-20/h5-10,12,15H,1,11H2,2-4H3,(H2,23,24,25,29).
What are the key properties of 3-[1-[5-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-[5-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 389.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135990218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).