5-chloro-1-methyl-4-propan-2-yl-3-(1,1,1,2-tetrafluoro-3-methylbut-3-en-2-yl)pyrazole

C12H15ClF4N2 — CID 123229206

IUPAC5-chloro-1-methyl-4-propan-2-yl-3-(1,1,1,2-tetrafluoro-3-methylbut-3-en-2-yl)pyrazole
SMILESC=C(C)C(F)(c1nn(C)c(Cl)c1C(C)C)C(F)(F)F
InChIInChI=1S/C12H15ClF4N2/c1-6(2)8-9(18-19(5)10(8)13)11(14,7(3)4)12(15,16)17/h6H,3H2,1-2,4-5H3
InChIKeyNVGUZJUISVMLHS-UHFFFAOYSA-N
MW298.71 g/mol
LogP4.50
Rot. Bonds3

About 5-chloro-1-methyl-4-propan-2-yl-3-(1,1,1,2-tetrafluoro-3-methylbut-3-en-2-yl)pyrazole

5-chloro-1-methyl-4-propan-2-yl-3-(1,1,1,2-tetrafluoro-3-methylbut-3-en-2-yl)pyrazole (PubChem CID 123229206) has the molecular formula C12H15ClF4N2 and a molecular weight of 298.71 g/mol. Its IUPAC name is 5-chloro-1-methyl-4-propan-2-yl-3-(1,1,1,2-tetrafluoro-3-methylbut-3-en-2-yl)pyrazole.

Molecular Properties

Compound Name5-chloro-1-methyl-4-propan-2-yl-3-(1,1,1,2-tetrafluoro-3-methylbut-3-en-2-yl)pyrazole
PubChem CID123229206
Molecular FormulaC12H15ClF4N2
Molecular Weight298.71 g/mol
Exact Mass298.09
IUPAC Name5-chloro-1-methyl-4-propan-2-yl-3-(1,1,1,2-tetrafluoro-3-methylbut-3-en-2-yl)pyrazole
SMILESC=C(C)C(F)(c1nn(C)c(Cl)c1C(C)C)C(F)(F)F
InChIInChI=1S/C12H15ClF4N2/c1-6(2)8-9(18-19(5)10(8)13)11(14,7(3)4)12(15,16)17/h6H,3H2,1-2,4-5H3
InChIKeyNVGUZJUISVMLHS-UHFFFAOYSA-N
XLogP4.50
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.71
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-4-propan-2-yl-3-(1,1,1,2-tetrafluoro-3-methylbut-3-en-2-yl)pyrazole?
The IUPAC name of 5-chloro-1-methyl-4-propan-2-yl-3-(1,1,1,2-tetrafluoro-3-methylbut-3-en-2-yl)pyrazole (CID 123229206) is 5-chloro-1-methyl-4-propan-2-yl-3-(1,1,1,2-tetrafluoro-3-methylbut-3-en-2-yl)pyrazole.
What is the SMILES notation for 5-chloro-1-methyl-4-propan-2-yl-3-(1,1,1,2-tetrafluoro-3-methylbut-3-en-2-yl)pyrazole?
The canonical SMILES for 5-chloro-1-methyl-4-propan-2-yl-3-(1,1,1,2-tetrafluoro-3-methylbut-3-en-2-yl)pyrazole is C=C(C)C(F)(c1nn(C)c(Cl)c1C(C)C)C(F)(F)F.
What is the InChIKey of 5-chloro-1-methyl-4-propan-2-yl-3-(1,1,1,2-tetrafluoro-3-methylbut-3-en-2-yl)pyrazole?
The InChIKey is NVGUZJUISVMLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF4N2/c1-6(2)8-9(18-19(5)10(8)13)11(14,7(3)4)12(15,16)17/h6H,3H2,1-2,4-5H3.
What are the key properties of 5-chloro-1-methyl-4-propan-2-yl-3-(1,1,1,2-tetrafluoro-3-methylbut-3-en-2-yl)pyrazole?
5-chloro-1-methyl-4-propan-2-yl-3-(1,1,1,2-tetrafluoro-3-methylbut-3-en-2-yl)pyrazole has a molecular weight of 298.71 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-4-propan-2-yl-3-(1,1,1,2-tetrafluoro-3-methylbut-3-en-2-yl)pyrazole is sourced from PubChem (CID 123229206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).