5-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole

C10H5F13N2 — CID 2776179

IUPAC5-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C10H5F13N2/c1-3-2-4(25-24-3)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2H,1H3,(H,24,25)
InChIKeyYGVRSXJNRYYOAC-UHFFFAOYSA-N
MW400.14 g/mol
LogP4.91
Rot. Bonds5

About 5-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole

5-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole (PubChem CID 2776179) has the molecular formula C10H5F13N2 and a molecular weight of 400.14 g/mol. Its IUPAC name is 5-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole.

Molecular Properties

Compound Name5-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole
PubChem CID2776179
Molecular FormulaC10H5F13N2
Molecular Weight400.14 g/mol
Exact Mass400.02
IUPAC Name5-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C10H5F13N2/c1-3-2-4(25-24-3)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2H,1H3,(H,24,25)
InChIKeyYGVRSXJNRYYOAC-UHFFFAOYSA-N
XLogP4.91
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.14
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 5-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole?
The IUPAC name of 5-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole (CID 2776179) is 5-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole.
What is the SMILES notation for 5-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole?
The canonical SMILES for 5-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole is Cc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]1.
What is the InChIKey of 5-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole?
The InChIKey is YGVRSXJNRYYOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F13N2/c1-3-2-4(25-24-3)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2H,1H3,(H,24,25).
What are the key properties of 5-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole?
5-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole has a molecular weight of 400.14 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazole is sourced from PubChem (CID 2776179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).