5-methyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole

C10H13F3N2 — CID 126758600

IUPAC5-methyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
SMILESC=C(c1cnn(C(C)C)c1C)C(F)(F)F
InChIInChI=1S/C10H13F3N2/c1-6(2)15-8(4)9(5-14-15)7(3)10(11,12)13/h5-6H,3H2,1-2,4H3
InChIKeyNOKPXJXUYGTNPL-UHFFFAOYSA-N
MW218.22 g/mol
LogP3.35
Rot. Bonds2

About 5-methyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole

5-methyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole (PubChem CID 126758600) has the molecular formula C10H13F3N2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 5-methyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole.

Molecular Properties

Compound Name5-methyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
PubChem CID126758600
Molecular FormulaC10H13F3N2
Molecular Weight218.22 g/mol
Exact Mass218.10
IUPAC Name5-methyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
SMILESC=C(c1cnn(C(C)C)c1C)C(F)(F)F
InChIInChI=1S/C10H13F3N2/c1-6(2)15-8(4)9(5-14-15)7(3)10(11,12)13/h5-6H,3H2,1-2,4H3
InChIKeyNOKPXJXUYGTNPL-UHFFFAOYSA-N
XLogP3.35
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
The IUPAC name of 5-methyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole (CID 126758600) is 5-methyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole.
What is the SMILES notation for 5-methyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
The canonical SMILES for 5-methyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole is C=C(c1cnn(C(C)C)c1C)C(F)(F)F.
What is the InChIKey of 5-methyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
The InChIKey is NOKPXJXUYGTNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2/c1-6(2)15-8(4)9(5-14-15)7(3)10(11,12)13/h5-6H,3H2,1-2,4H3.
What are the key properties of 5-methyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
5-methyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole has a molecular weight of 218.22 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-propan-2-yl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole is sourced from PubChem (CID 126758600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).