3-(azidomethyl)-4-chloro-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium

C8H10ClF3N5+ — CID 59826474

IUPAC3-(azidomethyl)-4-chloro-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium
SMILESCC(C)[n+]1[nH]c(C(F)(F)F)c(Cl)c1CN=[N+]=[N-]
InChIInChI=1S/C8H9ClF3N5/c1-4(2)17-5(3-14-16-13)6(9)7(15-17)8(10,11)12/h4H,3H2,1-2H3/p+1
InChIKeyIBYLCHQKHZNTHN-UHFFFAOYSA-O
MW268.65 g/mol
LogP3.37
Rot. Bonds3

About 3-(azidomethyl)-4-chloro-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium

3-(azidomethyl)-4-chloro-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium (PubChem CID 59826474) has the molecular formula C8H10ClF3N5+ and a molecular weight of 268.65 g/mol. Its IUPAC name is 3-(azidomethyl)-4-chloro-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium.

Molecular Properties

Compound Name3-(azidomethyl)-4-chloro-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium
PubChem CID59826474
Molecular FormulaC8H10ClF3N5+
Molecular Weight268.65 g/mol
Exact Mass268.06
IUPAC Name3-(azidomethyl)-4-chloro-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium
SMILESCC(C)[n+]1[nH]c(C(F)(F)F)c(Cl)c1CN=[N+]=[N-]
InChIInChI=1S/C8H9ClF3N5/c1-4(2)17-5(3-14-16-13)6(9)7(15-17)8(10,11)12/h4H,3H2,1-2H3/p+1
InChIKeyIBYLCHQKHZNTHN-UHFFFAOYSA-O
XLogP3.37
TPSA68.43 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.65
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(azidomethyl)-4-chloro-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium?
The IUPAC name of 3-(azidomethyl)-4-chloro-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium (CID 59826474) is 3-(azidomethyl)-4-chloro-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium.
What is the SMILES notation for 3-(azidomethyl)-4-chloro-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium?
The canonical SMILES for 3-(azidomethyl)-4-chloro-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium is CC(C)[n+]1[nH]c(C(F)(F)F)c(Cl)c1CN=[N+]=[N-].
What is the InChIKey of 3-(azidomethyl)-4-chloro-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium?
The InChIKey is IBYLCHQKHZNTHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H9ClF3N5/c1-4(2)17-5(3-14-16-13)6(9)7(15-17)8(10,11)12/h4H,3H2,1-2H3/p+1.
What are the key properties of 3-(azidomethyl)-4-chloro-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium?
3-(azidomethyl)-4-chloro-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium has a molecular weight of 268.65 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-4-chloro-2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-2-ium is sourced from PubChem (CID 59826474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).