2-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]acetonitrilium

C8H9F3N3+ — CID 145222129

IUPAC2-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]acetonitrilium
SMILESCc1c(CC#[NH+])c(C(F)(F)F)nn1C
InChIInChI=1S/C8H8F3N3/c1-5-6(3-4-12)7(8(9,10)11)13-14(5)2/h3H2,1-2H3/p+1
InChIKeyNRRFBCFBVQPKSR-UHFFFAOYSA-O
MW204.17 g/mol
LogP0.06
Rot. Bonds1

About 2-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]acetonitrilium

2-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]acetonitrilium (PubChem CID 145222129) has the molecular formula C8H9F3N3+ and a molecular weight of 204.17 g/mol. Its IUPAC name is 2-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]acetonitrilium.

Molecular Properties

Compound Name2-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]acetonitrilium
PubChem CID145222129
Molecular FormulaC8H9F3N3+
Molecular Weight204.17 g/mol
Exact Mass204.07
IUPAC Name2-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]acetonitrilium
SMILESCc1c(CC#[NH+])c(C(F)(F)F)nn1C
InChIInChI=1S/C8H8F3N3/c1-5-6(3-4-12)7(8(9,10)11)13-14(5)2/h3H2,1-2H3/p+1
InChIKeyNRRFBCFBVQPKSR-UHFFFAOYSA-O
XLogP0.06
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.17
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]acetonitrilium?
The IUPAC name of 2-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]acetonitrilium (CID 145222129) is 2-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]acetonitrilium.
What is the SMILES notation for 2-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]acetonitrilium?
The canonical SMILES for 2-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]acetonitrilium is Cc1c(CC#[NH+])c(C(F)(F)F)nn1C.
What is the InChIKey of 2-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]acetonitrilium?
The InChIKey is NRRFBCFBVQPKSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8F3N3/c1-5-6(3-4-12)7(8(9,10)11)13-14(5)2/h3H2,1-2H3/p+1.
What are the key properties of 2-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]acetonitrilium?
2-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]acetonitrilium has a molecular weight of 204.17 g/mol, XLogP of 0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]acetonitrilium is sourced from PubChem (CID 145222129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).