3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylazanium

C8H12ClF3N3+ — CID 7019311

IUPAC3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylazanium
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC[NH3+]
InChIInChI=1S/C8H11ClF3N3/c1-5-6(9)7(8(10,11)12)14-15(5)4-2-3-13/h2-4,13H2,1H3/p+1
InChIKeySEUCLUXPHPVQRJ-UHFFFAOYSA-O
MW242.65 g/mol
LogP1.50
Rot. Bonds3

About 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylazanium

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylazanium (PubChem CID 7019311) has the molecular formula C8H12ClF3N3+ and a molecular weight of 242.65 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylazanium.

Molecular Properties

Compound Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylazanium
PubChem CID7019311
Molecular FormulaC8H12ClF3N3+
Molecular Weight242.65 g/mol
Exact Mass242.07
IUPAC Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylazanium
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC[NH3+]
InChIInChI=1S/C8H11ClF3N3/c1-5-6(9)7(8(10,11)12)14-15(5)4-2-3-13/h2-4,13H2,1H3/p+1
InChIKeySEUCLUXPHPVQRJ-UHFFFAOYSA-O
XLogP1.50
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.65
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylazanium?
The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylazanium (CID 7019311) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylazanium.
What is the SMILES notation for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylazanium?
The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylazanium is Cc1c(Cl)c(C(F)(F)F)nn1CCC[NH3+].
What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylazanium?
The InChIKey is SEUCLUXPHPVQRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11ClF3N3/c1-5-6(9)7(8(10,11)12)14-15(5)4-2-3-13/h2-4,13H2,1H3/p+1.
What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylazanium?
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylazanium has a molecular weight of 242.65 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylazanium is sourced from PubChem (CID 7019311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).