3-ethyl-5-propan-2-yl-4H-pyrazole;zirconium

C8H13N2Zr- — CID 58587275

IUPAC3-ethyl-5-propan-2-yl-4H-pyrazole;zirconium
SMILES[CH2-]C(C)C1=NN=C(CC)C1.[Zr]
InChIInChI=1S/C8H13N2.Zr/c1-4-7-5-8(6(2)3)10-9-7;/h6H,2,4-5H2,1,3H3;/q-1;
InChIKeyIGZASVHYDOITCB-UHFFFAOYSA-N
MW228.43 g/mol
LogP2.06
Rot. Bonds2

About 3-ethyl-5-propan-2-yl-4H-pyrazole;zirconium

3-ethyl-5-propan-2-yl-4H-pyrazole;zirconium (PubChem CID 58587275) has the molecular formula C8H13N2Zr- and a molecular weight of 228.43 g/mol. Its IUPAC name is 3-ethyl-5-propan-2-yl-4H-pyrazole;zirconium.

Molecular Properties

Compound Name3-ethyl-5-propan-2-yl-4H-pyrazole;zirconium
PubChem CID58587275
Molecular FormulaC8H13N2Zr-
Molecular Weight228.43 g/mol
Exact Mass227.01
IUPAC Name3-ethyl-5-propan-2-yl-4H-pyrazole;zirconium
SMILES[CH2-]C(C)C1=NN=C(CC)C1.[Zr]
InChIInChI=1S/C8H13N2.Zr/c1-4-7-5-8(6(2)3)10-9-7;/h6H,2,4-5H2,1,3H3;/q-1;
InChIKeyIGZASVHYDOITCB-UHFFFAOYSA-N
XLogP2.06
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.43
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-propan-2-yl-4H-pyrazole;zirconium?
The IUPAC name of 3-ethyl-5-propan-2-yl-4H-pyrazole;zirconium (CID 58587275) is 3-ethyl-5-propan-2-yl-4H-pyrazole;zirconium.
What is the SMILES notation for 3-ethyl-5-propan-2-yl-4H-pyrazole;zirconium?
The canonical SMILES for 3-ethyl-5-propan-2-yl-4H-pyrazole;zirconium is [CH2-]C(C)C1=NN=C(CC)C1.[Zr].
What is the InChIKey of 3-ethyl-5-propan-2-yl-4H-pyrazole;zirconium?
The InChIKey is IGZASVHYDOITCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2.Zr/c1-4-7-5-8(6(2)3)10-9-7;/h6H,2,4-5H2,1,3H3;/q-1;.
What are the key properties of 3-ethyl-5-propan-2-yl-4H-pyrazole;zirconium?
3-ethyl-5-propan-2-yl-4H-pyrazole;zirconium has a molecular weight of 228.43 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-propan-2-yl-4H-pyrazole;zirconium is sourced from PubChem (CID 58587275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).