ethane;4-methyl-1-propyl-3-(trifluoromethyl)pyrazole

C12H23F3N2 — CID 143746140

IUPACethane;4-methyl-1-propyl-3-(trifluoromethyl)pyrazole
SMILESCC.CC.CCCn1cc(C)c(C(F)(F)F)n1
InChIInChI=1S/C8H11F3N2.2C2H6/c1-3-4-13-5-6(2)7(12-13)8(9,10)11;2*1-2/h5H,3-4H2,1-2H3;2*1-2H3
InChIKeyCWBZSYIJBGYPGI-UHFFFAOYSA-N
MW252.32 g/mol
LogP4.67
Rot. Bonds2

About ethane;4-methyl-1-propyl-3-(trifluoromethyl)pyrazole

ethane;4-methyl-1-propyl-3-(trifluoromethyl)pyrazole (PubChem CID 143746140) has the molecular formula C12H23F3N2 and a molecular weight of 252.32 g/mol. Its IUPAC name is ethane;4-methyl-1-propyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Nameethane;4-methyl-1-propyl-3-(trifluoromethyl)pyrazole
PubChem CID143746140
Molecular FormulaC12H23F3N2
Molecular Weight252.32 g/mol
Exact Mass252.18
IUPAC Nameethane;4-methyl-1-propyl-3-(trifluoromethyl)pyrazole
SMILESCC.CC.CCCn1cc(C)c(C(F)(F)F)n1
InChIInChI=1S/C8H11F3N2.2C2H6/c1-3-4-13-5-6(2)7(12-13)8(9,10)11;2*1-2/h5H,3-4H2,1-2H3;2*1-2H3
InChIKeyCWBZSYIJBGYPGI-UHFFFAOYSA-N
XLogP4.67
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-1-propyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of ethane;4-methyl-1-propyl-3-(trifluoromethyl)pyrazole (CID 143746140) is ethane;4-methyl-1-propyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for ethane;4-methyl-1-propyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for ethane;4-methyl-1-propyl-3-(trifluoromethyl)pyrazole is CC.CC.CCCn1cc(C)c(C(F)(F)F)n1.
What is the InChIKey of ethane;4-methyl-1-propyl-3-(trifluoromethyl)pyrazole?
The InChIKey is CWBZSYIJBGYPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2.2C2H6/c1-3-4-13-5-6(2)7(12-13)8(9,10)11;2*1-2/h5H,3-4H2,1-2H3;2*1-2H3.
What are the key properties of ethane;4-methyl-1-propyl-3-(trifluoromethyl)pyrazole?
ethane;4-methyl-1-propyl-3-(trifluoromethyl)pyrazole has a molecular weight of 252.32 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-1-propyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 143746140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).