5-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-1H-pyrazole;ethane

C12H22N2 — CID 177158816

IUPAC5-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-1H-pyrazole;ethane
SMILESC/C(=C\c1[nH]ncc1C)C(C)C.CC
InChIInChI=1S/C10H16N2.C2H6/c1-7(2)8(3)5-10-9(4)6-11-12-10;1-2/h5-7H,1-4H3,(H,11,12);1-2H3/b8-5+;
InChIKeyKJEVNNLFDLGOOI-HAAWTFQLSA-N
MW194.32 g/mol
LogP3.80
Rot. Bonds2

About 5-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-1H-pyrazole;ethane

5-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-1H-pyrazole;ethane (PubChem CID 177158816) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 5-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-1H-pyrazole;ethane.

Molecular Properties

Compound Name5-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-1H-pyrazole;ethane
PubChem CID177158816
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name5-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-1H-pyrazole;ethane
SMILESC/C(=C\c1[nH]ncc1C)C(C)C.CC
InChIInChI=1S/C10H16N2.C2H6/c1-7(2)8(3)5-10-9(4)6-11-12-10;1-2/h5-7H,1-4H3,(H,11,12);1-2H3/b8-5+;
InChIKeyKJEVNNLFDLGOOI-HAAWTFQLSA-N
XLogP3.80
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-1H-pyrazole;ethane?
The IUPAC name of 5-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-1H-pyrazole;ethane (CID 177158816) is 5-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-1H-pyrazole;ethane.
What is the SMILES notation for 5-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-1H-pyrazole;ethane?
The canonical SMILES for 5-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-1H-pyrazole;ethane is C/C(=C\c1[nH]ncc1C)C(C)C.CC.
What is the InChIKey of 5-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-1H-pyrazole;ethane?
The InChIKey is KJEVNNLFDLGOOI-HAAWTFQLSA-N. The full InChI is InChI=1S/C10H16N2.C2H6/c1-7(2)8(3)5-10-9(4)6-11-12-10;1-2/h5-7H,1-4H3,(H,11,12);1-2H3/b8-5+;.
What are the key properties of 5-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-1H-pyrazole;ethane?
5-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-1H-pyrazole;ethane has a molecular weight of 194.32 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2,3-dimethylbut-1-enyl]-4-methyl-1H-pyrazole;ethane is sourced from PubChem (CID 177158816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).