ethane;1-ethyl-3-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole

C18H31F3N4 — CID 177327637

IUPACethane;1-ethyl-3-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole
SMILESCC.CC(C)c1cn[nH]c1C(F)(F)F.CCn1cc(C(C)C)c(C)n1
InChIInChI=1S/C9H16N2.C7H9F3N2.C2H6/c1-5-11-6-9(7(2)3)8(4)10-11;1-4(2)5-3-11-12-6(5)7(8,9)10;1-2/h6-7H,5H2,1-4H3;3-4H,1-2H3,(H,11,12);1-2H3
InChIKeyGTHCJJGIODNISX-UHFFFAOYSA-N
MW360.47 g/mol
LogP5.91
Rot. Bonds3

About ethane;1-ethyl-3-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole

ethane;1-ethyl-3-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 177327637) has the molecular formula C18H31F3N4 and a molecular weight of 360.47 g/mol. Its IUPAC name is ethane;1-ethyl-3-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Nameethane;1-ethyl-3-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole
PubChem CID177327637
Molecular FormulaC18H31F3N4
Molecular Weight360.47 g/mol
Exact Mass360.25
IUPAC Nameethane;1-ethyl-3-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole
SMILESCC.CC(C)c1cn[nH]c1C(F)(F)F.CCn1cc(C(C)C)c(C)n1
InChIInChI=1S/C9H16N2.C7H9F3N2.C2H6/c1-5-11-6-9(7(2)3)8(4)10-11;1-4(2)5-3-11-12-6(5)7(8,9)10;1-2/h6-7H,5H2,1-4H3;3-4H,1-2H3,(H,11,12);1-2H3
InChIKeyGTHCJJGIODNISX-UHFFFAOYSA-N
XLogP5.91
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.47
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-3-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of ethane;1-ethyl-3-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole (CID 177327637) is ethane;1-ethyl-3-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for ethane;1-ethyl-3-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for ethane;1-ethyl-3-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole is CC.CC(C)c1cn[nH]c1C(F)(F)F.CCn1cc(C(C)C)c(C)n1.
What is the InChIKey of ethane;1-ethyl-3-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is GTHCJJGIODNISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C7H9F3N2.C2H6/c1-5-11-6-9(7(2)3)8(4)10-11;1-4(2)5-3-11-12-6(5)7(8,9)10;1-2/h6-7H,5H2,1-4H3;3-4H,1-2H3,(H,11,12);1-2H3.
What are the key properties of ethane;1-ethyl-3-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole?
ethane;1-ethyl-3-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 360.47 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-3-methyl-4-propan-2-ylpyrazole;4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 177327637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).