4-chloro-3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium

C11H12ClN2+ — CID 135063663

IUPAC4-chloro-3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium
SMILESCc1[nH][n+](-c2ccccc2)c(C)c1Cl
InChIInChI=1S/C11H11ClN2/c1-8-11(12)9(2)14(13-8)10-6-4-3-5-7-10/h3-7H,1-2H3/p+1
InChIKeyBZPZLJTUFNDMQK-UHFFFAOYSA-O
MW207.68 g/mol
LogP2.56
Rot. Bonds1

About 4-chloro-3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium

4-chloro-3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium (PubChem CID 135063663) has the molecular formula C11H12ClN2+ and a molecular weight of 207.68 g/mol. Its IUPAC name is 4-chloro-3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium.

Molecular Properties

Compound Name4-chloro-3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium
PubChem CID135063663
Molecular FormulaC11H12ClN2+
Molecular Weight207.68 g/mol
Exact Mass207.07
IUPAC Name4-chloro-3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium
SMILESCc1[nH][n+](-c2ccccc2)c(C)c1Cl
InChIInChI=1S/C11H11ClN2/c1-8-11(12)9(2)14(13-8)10-6-4-3-5-7-10/h3-7H,1-2H3/p+1
InChIKeyBZPZLJTUFNDMQK-UHFFFAOYSA-O
XLogP2.56
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.68
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 4-chloro-3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium?
The IUPAC name of 4-chloro-3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium (CID 135063663) is 4-chloro-3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium.
What is the SMILES notation for 4-chloro-3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium?
The canonical SMILES for 4-chloro-3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium is Cc1[nH][n+](-c2ccccc2)c(C)c1Cl.
What is the InChIKey of 4-chloro-3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium?
The InChIKey is BZPZLJTUFNDMQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11ClN2/c1-8-11(12)9(2)14(13-8)10-6-4-3-5-7-10/h3-7H,1-2H3/p+1.
What are the key properties of 4-chloro-3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium?
4-chloro-3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium has a molecular weight of 207.68 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-dimethyl-2-phenyl-1H-pyrazol-2-ium is sourced from PubChem (CID 135063663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).