4-cyclohexyl-1,2-dimethyl-1,3-dihydropyrazol-1-ium perchlorate

C11H21ClN2O4 — CID 71429569

IUPAC4-cyclohexyl-1,2-dimethyl-1,3-dihydropyrazol-1-ium perchlorate
SMILESCN1CC(C2CCCCC2)=C[NH+]1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C11H20N2.ClHO4/c1-12-8-11(9-13(12)2)10-6-4-3-5-7-10;2-1(3,4)5/h8,10H,3-7,9H2,1-2H3;(H,2,3,4,5)
InChIKeyDNFWSOJAQHTBOG-UHFFFAOYSA-N
MW280.75 g/mol
LogP-3.93
Rot. Bonds1

About 4-cyclohexyl-1,2-dimethyl-1,3-dihydropyrazol-1-ium perchlorate

4-cyclohexyl-1,2-dimethyl-1,3-dihydropyrazol-1-ium perchlorate (PubChem CID 71429569) has the molecular formula C11H21ClN2O4 and a molecular weight of 280.75 g/mol. Its IUPAC name is 4-cyclohexyl-1,2-dimethyl-1,3-dihydropyrazol-1-ium perchlorate.

Molecular Properties

Compound Name4-cyclohexyl-1,2-dimethyl-1,3-dihydropyrazol-1-ium perchlorate
PubChem CID71429569
Molecular FormulaC11H21ClN2O4
Molecular Weight280.75 g/mol
Exact Mass280.12
IUPAC Name4-cyclohexyl-1,2-dimethyl-1,3-dihydropyrazol-1-ium perchlorate
SMILESCN1CC(C2CCCCC2)=C[NH+]1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C11H20N2.ClHO4/c1-12-8-11(9-13(12)2)10-6-4-3-5-7-10;2-1(3,4)5/h8,10H,3-7,9H2,1-2H3;(H,2,3,4,5)
InChIKeyDNFWSOJAQHTBOG-UHFFFAOYSA-N
XLogP-3.93
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 5-3.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1,2-dimethyl-1,3-dihydropyrazol-1-ium perchlorate?
The IUPAC name of 4-cyclohexyl-1,2-dimethyl-1,3-dihydropyrazol-1-ium perchlorate (CID 71429569) is 4-cyclohexyl-1,2-dimethyl-1,3-dihydropyrazol-1-ium perchlorate.
What is the SMILES notation for 4-cyclohexyl-1,2-dimethyl-1,3-dihydropyrazol-1-ium perchlorate?
The canonical SMILES for 4-cyclohexyl-1,2-dimethyl-1,3-dihydropyrazol-1-ium perchlorate is CN1CC(C2CCCCC2)=C[NH+]1C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-cyclohexyl-1,2-dimethyl-1,3-dihydropyrazol-1-ium perchlorate?
The InChIKey is DNFWSOJAQHTBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2.ClHO4/c1-12-8-11(9-13(12)2)10-6-4-3-5-7-10;2-1(3,4)5/h8,10H,3-7,9H2,1-2H3;(H,2,3,4,5).
What are the key properties of 4-cyclohexyl-1,2-dimethyl-1,3-dihydropyrazol-1-ium perchlorate?
4-cyclohexyl-1,2-dimethyl-1,3-dihydropyrazol-1-ium perchlorate has a molecular weight of 280.75 g/mol, XLogP of -3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1,2-dimethyl-1,3-dihydropyrazol-1-ium perchlorate is sourced from PubChem (CID 71429569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).