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

C38H45N3Zr- — CID 168852870

IUPAC1-(1,4-dimethylpyrazol-3-yl)ethyl-(2-methyl-6-propan-2-ylphenyl)azanide;methanidylbenzene;zirconium(3+)
SMILESCc1cn(C)nc1C(C)[N-]c1c(C)cccc1C(C)C.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3]
InChIInChI=1S/C17H24N3.3C7H7.Zr/c1-11(2)15-9-7-8-12(3)17(15)18-14(5)16-13(4)10-20(6)19-16;3*1-7-5-3-2-4-6-7;/h7-11,14H,1-6H3;3*2-6H,1H2;/q4*-1;+3
InChIKeyNWWZSUPTHMFGRF-UHFFFAOYSA-N
MW635.02 g/mol
LogP10.53
Rot. Bonds4

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

1-(1,4-dimethylpyrazol-3-yl)ethyl-(2-methyl-6-propan-2-ylphenyl)azanide;methanidylbenzene;zirconium(3+) (PubChem CID 168852870) has the molecular formula C38H45N3Zr- and a molecular weight of 635.02 g/mol. Its IUPAC name is 1-(1,4-dimethylpyrazol-3-yl)ethyl-(2-methyl-6-propan-2-ylphenyl)azanide;methanidylbenzene;zirconium(3+).

Molecular Properties

Compound Name1-(1,4-dimethylpyrazol-3-yl)ethyl-(2-methyl-6-propan-2-ylphenyl)azanide;methanidylbenzene;zirconium(3+)
PubChem CID168852870
Molecular FormulaC38H45N3Zr-
Molecular Weight635.02 g/mol
Exact Mass633.27
IUPAC Name1-(1,4-dimethylpyrazol-3-yl)ethyl-(2-methyl-6-propan-2-ylphenyl)azanide;methanidylbenzene;zirconium(3+)
SMILESCc1cn(C)nc1C(C)[N-]c1c(C)cccc1C(C)C.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3]
InChIInChI=1S/C17H24N3.3C7H7.Zr/c1-11(2)15-9-7-8-12(3)17(15)18-14(5)16-13(4)10-20(6)19-16;3*1-7-5-3-2-4-6-7;/h7-11,14H,1-6H3;3*2-6H,1H2;/q4*-1;+3
InChIKeyNWWZSUPTHMFGRF-UHFFFAOYSA-N
XLogP10.53
TPSA31.92 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.02
LogP ≤ 510.53
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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Related Compounds

bis(1-(1,4-dimethylpyrazol-3-yl)ethyl-[2,6-di(propan-2-yl)phenyl]azanide);bis(1-(1,4-dimethylpyrazol-3-yl)ethyl-(2,4,6-trimethylphenyl)azanide);hafnium;methanidylbenzene;bis((2,4,6-trimethylphenyl)-[(1,4,5-trimethylpyrazol-3-yl)methyl]azanide);tris(zirconium(3+))
CID 158610717
[1-(1,5-dimethylpyrazol-3-yl)-2-phenylethyl]-[2,6-di(propan-2-yl)phenyl]azanide;methanidylbenzene;zirconium(3+)
CID 162471699
2-(1,4-dimethylpyrazol-3-yl)propan-2-yl-(2,4,6-trimethylphenyl)azanide;methanidylbenzene;zirconium(3+)
CID 162471707
[2,6-di(propan-2-yl)phenyl]-(1-pyridin-2-ylethenyl)azanide;methanidylbenzene;zirconium(4+)
CID 59063833
[2,6-di(propan-2-yl)phenyl]-[(1-methylindazol-3-yl)-phenylmethyl]azanide;methanidylbenzene;N-[(1-methylindazol-3-yl)-phenylmethyl]-2,6-di(propan-2-yl)aniline;zirconium(3+);zirconium(4+)
CID 158698687
(1R)-1-(1,4-dimethylpyrazol-3-yl)ethanamine;hydrochloride
CID 130454077
[1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)imidazolidin-2-ylidene]azanide;methanidylbenzene;titanium(4+)
CID 159923229
[2,6-di(propan-2-yl)phenyl]-(pyrazin-2-ylmethyl)azanide;methanidylbenzene;zirconium(4+)
CID 164823239
2-chloro-6-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 66252468
bis(1-methyl-2-propan-2-ylbenzene);toluene
CID 162261210
methanidylbenzene;zinc
CID 57471618
(1-benzylpyrrolo[2,3-b]pyridin-6-yl)-[2,6-di(propan-2-yl)phenyl]azanide;hafnium;methanidylbenzene
CID 170526510

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethylpyrazol-3-yl)ethyl-(2-methyl-6-propan-2-ylphenyl)azanide;methanidylbenzene;zirconium(3+)?
The IUPAC name of 1-(1,4-dimethylpyrazol-3-yl)ethyl-(2-methyl-6-propan-2-ylphenyl)azanide;methanidylbenzene;zirconium(3+) (CID 168852870) is 1-(1,4-dimethylpyrazol-3-yl)ethyl-(2-methyl-6-propan-2-ylphenyl)azanide;methanidylbenzene;zirconium(3+).
What is the SMILES notation for 1-(1,4-dimethylpyrazol-3-yl)ethyl-(2-methyl-6-propan-2-ylphenyl)azanide;methanidylbenzene;zirconium(3+)?
The canonical SMILES for 1-(1,4-dimethylpyrazol-3-yl)ethyl-(2-methyl-6-propan-2-ylphenyl)azanide;methanidylbenzene;zirconium(3+) is Cc1cn(C)nc1C(C)[N-]c1c(C)cccc1C(C)C.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+3].
What is the InChIKey of 1-(1,4-dimethylpyrazol-3-yl)ethyl-(2-methyl-6-propan-2-ylphenyl)azanide;methanidylbenzene;zirconium(3+)?
The InChIKey is NWWZSUPTHMFGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N3.3C7H7.Zr/c1-11(2)15-9-7-8-12(3)17(15)18-14(5)16-13(4)10-20(6)19-16;3*1-7-5-3-2-4-6-7;/h7-11,14H,1-6H3;3*2-6H,1H2;/q4*-1;+3.
What are the key properties of 1-(1,4-dimethylpyrazol-3-yl)ethyl-(2-methyl-6-propan-2-ylphenyl)azanide;methanidylbenzene;zirconium(3+)?
1-(1,4-dimethylpyrazol-3-yl)ethyl-(2-methyl-6-propan-2-ylphenyl)azanide;methanidylbenzene;zirconium(3+) has a molecular weight of 635.02 g/mol, XLogP of 10.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethylpyrazol-3-yl)ethyl-(2-methyl-6-propan-2-ylphenyl)azanide;methanidylbenzene;zirconium(3+) is sourced from PubChem (CID 168852870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).