4-(1,3-diselenan-2-yl)-3,5-dimethyl-1-prop-2-enylpyrazole

C12H18N2Se2 — CID 102137174

IUPAC4-(1,3-diselenan-2-yl)-3,5-dimethyl-1-prop-2-enylpyrazole
SMILESC=CCn1nc(C)c(C2[Se]CCC[Se]2)c1C
InChIInChI=1S/C12H18N2Se2/c1-4-6-14-10(3)11(9(2)13-14)12-15-7-5-8-16-12/h4,12H,1,5-8H2,2-3H3
InChIKeyBTQNXSGQKWBYNI-UHFFFAOYSA-N
MW348.21 g/mol
LogP2.33
Rot. Bonds3

About 4-(1,3-diselenan-2-yl)-3,5-dimethyl-1-prop-2-enylpyrazole

4-(1,3-diselenan-2-yl)-3,5-dimethyl-1-prop-2-enylpyrazole (PubChem CID 102137174) has the molecular formula C12H18N2Se2 and a molecular weight of 348.21 g/mol. Its IUPAC name is 4-(1,3-diselenan-2-yl)-3,5-dimethyl-1-prop-2-enylpyrazole.

Molecular Properties

Compound Name4-(1,3-diselenan-2-yl)-3,5-dimethyl-1-prop-2-enylpyrazole
PubChem CID102137174
Molecular FormulaC12H18N2Se2
Molecular Weight348.21 g/mol
Exact Mass349.98
IUPAC Name4-(1,3-diselenan-2-yl)-3,5-dimethyl-1-prop-2-enylpyrazole
SMILESC=CCn1nc(C)c(C2[Se]CCC[Se]2)c1C
InChIInChI=1S/C12H18N2Se2/c1-4-6-14-10(3)11(9(2)13-14)12-15-7-5-8-16-12/h4,12H,1,5-8H2,2-3H3
InChIKeyBTQNXSGQKWBYNI-UHFFFAOYSA-N
XLogP2.33
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-diselenan-2-yl)-3,5-dimethyl-1-prop-2-enylpyrazole?
The IUPAC name of 4-(1,3-diselenan-2-yl)-3,5-dimethyl-1-prop-2-enylpyrazole (CID 102137174) is 4-(1,3-diselenan-2-yl)-3,5-dimethyl-1-prop-2-enylpyrazole.
What is the SMILES notation for 4-(1,3-diselenan-2-yl)-3,5-dimethyl-1-prop-2-enylpyrazole?
The canonical SMILES for 4-(1,3-diselenan-2-yl)-3,5-dimethyl-1-prop-2-enylpyrazole is C=CCn1nc(C)c(C2[Se]CCC[Se]2)c1C.
What is the InChIKey of 4-(1,3-diselenan-2-yl)-3,5-dimethyl-1-prop-2-enylpyrazole?
The InChIKey is BTQNXSGQKWBYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2Se2/c1-4-6-14-10(3)11(9(2)13-14)12-15-7-5-8-16-12/h4,12H,1,5-8H2,2-3H3.
What are the key properties of 4-(1,3-diselenan-2-yl)-3,5-dimethyl-1-prop-2-enylpyrazole?
4-(1,3-diselenan-2-yl)-3,5-dimethyl-1-prop-2-enylpyrazole has a molecular weight of 348.21 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-diselenan-2-yl)-3,5-dimethyl-1-prop-2-enylpyrazole is sourced from PubChem (CID 102137174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).