2-(1,4-dimethylpyrazol-3-yl)propan-2-yl-(2,4,6-trimethylphenyl)azanide;methanidylbenzene;zirconium(3+)

C38H45N3Zr- — CID 162471707

IUPAC2-(1,4-dimethylpyrazol-3-yl)propan-2-yl-(2,4,6-trimethylphenyl)azanide;methanidylbenzene;zirconium(3+)
SMILESCc1cc(C)c([N-]C(C)(C)c2nn(C)cc2C)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3]
InChIInChI=1S/C17H24N3.3C7H7.Zr/c1-11-8-12(2)15(13(3)9-11)18-17(5,6)16-14(4)10-20(7)19-16;3*1-7-5-3-2-4-6-7;/h8-10H,1-7H3;3*2-6H,1H2;/q4*-1;+3
InChIKeyDMABVRFFBXOXQL-UHFFFAOYSA-N
MW635.02 g/mol
LogP10.20
Rot. Bonds3

About 2-(1,4-dimethylpyrazol-3-yl)propan-2-yl-(2,4,6-trimethylphenyl)azanide;methanidylbenzene;zirconium(3+)

2-(1,4-dimethylpyrazol-3-yl)propan-2-yl-(2,4,6-trimethylphenyl)azanide;methanidylbenzene;zirconium(3+) (PubChem CID 162471707) has the molecular formula C38H45N3Zr- and a molecular weight of 635.02 g/mol. Its IUPAC name is 2-(1,4-dimethylpyrazol-3-yl)propan-2-yl-(2,4,6-trimethylphenyl)azanide;methanidylbenzene;zirconium(3+).

Molecular Properties

Compound Name2-(1,4-dimethylpyrazol-3-yl)propan-2-yl-(2,4,6-trimethylphenyl)azanide;methanidylbenzene;zirconium(3+)
PubChem CID162471707
Molecular FormulaC38H45N3Zr-
Molecular Weight635.02 g/mol
Exact Mass633.27
IUPAC Name2-(1,4-dimethylpyrazol-3-yl)propan-2-yl-(2,4,6-trimethylphenyl)azanide;methanidylbenzene;zirconium(3+)
SMILESCc1cc(C)c([N-]C(C)(C)c2nn(C)cc2C)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3]
InChIInChI=1S/C17H24N3.3C7H7.Zr/c1-11-8-12(2)15(13(3)9-11)18-17(5,6)16-14(4)10-20(7)19-16;3*1-7-5-3-2-4-6-7;/h8-10H,1-7H3;3*2-6H,1H2;/q4*-1;+3
InChIKeyDMABVRFFBXOXQL-UHFFFAOYSA-N
XLogP10.20
TPSA31.92 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.02
LogP ≤ 510.20
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 2-(1,4-dimethylpyrazol-3-yl)propan-2-yl-(2,4,6-trimethylphenyl)azanide;methanidylbenzene;zirconium(3+)?
The IUPAC name of 2-(1,4-dimethylpyrazol-3-yl)propan-2-yl-(2,4,6-trimethylphenyl)azanide;methanidylbenzene;zirconium(3+) (CID 162471707) is 2-(1,4-dimethylpyrazol-3-yl)propan-2-yl-(2,4,6-trimethylphenyl)azanide;methanidylbenzene;zirconium(3+).
What is the SMILES notation for 2-(1,4-dimethylpyrazol-3-yl)propan-2-yl-(2,4,6-trimethylphenyl)azanide;methanidylbenzene;zirconium(3+)?
The canonical SMILES for 2-(1,4-dimethylpyrazol-3-yl)propan-2-yl-(2,4,6-trimethylphenyl)azanide;methanidylbenzene;zirconium(3+) is Cc1cc(C)c([N-]C(C)(C)c2nn(C)cc2C)c(C)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3].
What is the InChIKey of 2-(1,4-dimethylpyrazol-3-yl)propan-2-yl-(2,4,6-trimethylphenyl)azanide;methanidylbenzene;zirconium(3+)?
The InChIKey is DMABVRFFBXOXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N3.3C7H7.Zr/c1-11-8-12(2)15(13(3)9-11)18-17(5,6)16-14(4)10-20(7)19-16;3*1-7-5-3-2-4-6-7;/h8-10H,1-7H3;3*2-6H,1H2;/q4*-1;+3.
What are the key properties of 2-(1,4-dimethylpyrazol-3-yl)propan-2-yl-(2,4,6-trimethylphenyl)azanide;methanidylbenzene;zirconium(3+)?
2-(1,4-dimethylpyrazol-3-yl)propan-2-yl-(2,4,6-trimethylphenyl)azanide;methanidylbenzene;zirconium(3+) has a molecular weight of 635.02 g/mol, XLogP of 10.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dimethylpyrazol-3-yl)propan-2-yl-(2,4,6-trimethylphenyl)azanide;methanidylbenzene;zirconium(3+) is sourced from PubChem (CID 162471707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).