(3S)-3,5,5-trimethyl-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-1-ium

C15H20Cl3N2+ — CID 101091582

IUPAC(3S)-3,5,5-trimethyl-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-1-ium
SMILESCC(C)[C@]1(C)CC(C)(C)[N+](c2c(Cl)cc(Cl)cc2Cl)=N1
InChIInChI=1S/C15H20Cl3N2/c1-9(2)15(5)8-14(3,4)20(19-15)13-11(17)6-10(16)7-12(13)18/h6-7,9H,8H2,1-5H3/q+1/t15-/m0/s1
InChIKeyHUOJPDLETVKFRJ-HNNXBMFYSA-N
MW334.70 g/mol
LogP6.34
Rot. Bonds2

About (3S)-3,5,5-trimethyl-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-1-ium

(3S)-3,5,5-trimethyl-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-1-ium (PubChem CID 101091582) has the molecular formula C15H20Cl3N2+ and a molecular weight of 334.70 g/mol. Its IUPAC name is (3S)-3,5,5-trimethyl-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-1-ium.

Molecular Properties

Compound Name(3S)-3,5,5-trimethyl-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-1-ium
PubChem CID101091582
Molecular FormulaC15H20Cl3N2+
Molecular Weight334.70 g/mol
Exact Mass333.07
IUPAC Name(3S)-3,5,5-trimethyl-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-1-ium
SMILESCC(C)[C@]1(C)CC(C)(C)[N+](c2c(Cl)cc(Cl)cc2Cl)=N1
InChIInChI=1S/C15H20Cl3N2/c1-9(2)15(5)8-14(3,4)20(19-15)13-11(17)6-10(16)7-12(13)18/h6-7,9H,8H2,1-5H3/q+1/t15-/m0/s1
InChIKeyHUOJPDLETVKFRJ-HNNXBMFYSA-N
XLogP6.34
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.70
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,5,5-trimethyl-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-1-ium?
The IUPAC name of (3S)-3,5,5-trimethyl-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-1-ium (CID 101091582) is (3S)-3,5,5-trimethyl-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-1-ium.
What is the SMILES notation for (3S)-3,5,5-trimethyl-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-1-ium?
The canonical SMILES for (3S)-3,5,5-trimethyl-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-1-ium is CC(C)[C@]1(C)CC(C)(C)[N+](c2c(Cl)cc(Cl)cc2Cl)=N1.
What is the InChIKey of (3S)-3,5,5-trimethyl-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-1-ium?
The InChIKey is HUOJPDLETVKFRJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H20Cl3N2/c1-9(2)15(5)8-14(3,4)20(19-15)13-11(17)6-10(16)7-12(13)18/h6-7,9H,8H2,1-5H3/q+1/t15-/m0/s1.
What are the key properties of (3S)-3,5,5-trimethyl-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-1-ium?
(3S)-3,5,5-trimethyl-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-1-ium has a molecular weight of 334.70 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5,5-trimethyl-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-4H-pyrazol-1-ium is sourced from PubChem (CID 101091582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).