ethane;4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-4,5-dihydro-1H-pyrazole

C13H26N2 — CID 145045721

IUPACethane;4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-4,5-dihydro-1H-pyrazole
SMILESC=CC1C(C)=NNC1/C=C\C.CC.CC
InChIInChI=1S/C9H14N2.2C2H6/c1-4-6-9-8(5-2)7(3)10-11-9;2*1-2/h4-6,8-9,11H,2H2,1,3H3;2*1-2H3/b6-4-;;
InChIKeyXEJCFUZLOMTABL-XFUGJFOESA-N
MW210.36 g/mol
LogP3.76
Rot. Bonds2

About ethane;4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-4,5-dihydro-1H-pyrazole

ethane;4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-4,5-dihydro-1H-pyrazole (PubChem CID 145045721) has the molecular formula C13H26N2 and a molecular weight of 210.36 g/mol. Its IUPAC name is ethane;4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-4,5-dihydro-1H-pyrazole.

Molecular Properties

Compound Nameethane;4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-4,5-dihydro-1H-pyrazole
PubChem CID145045721
Molecular FormulaC13H26N2
Molecular Weight210.36 g/mol
Exact Mass210.21
IUPAC Nameethane;4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-4,5-dihydro-1H-pyrazole
SMILESC=CC1C(C)=NNC1/C=C\C.CC.CC
InChIInChI=1S/C9H14N2.2C2H6/c1-4-6-9-8(5-2)7(3)10-11-9;2*1-2/h4-6,8-9,11H,2H2,1,3H3;2*1-2H3/b6-4-;;
InChIKeyXEJCFUZLOMTABL-XFUGJFOESA-N
XLogP3.76
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
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 ethane;4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-4,5-dihydro-1H-pyrazole?
The IUPAC name of ethane;4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-4,5-dihydro-1H-pyrazole (CID 145045721) is ethane;4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-4,5-dihydro-1H-pyrazole.
What is the SMILES notation for ethane;4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-4,5-dihydro-1H-pyrazole?
The canonical SMILES for ethane;4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-4,5-dihydro-1H-pyrazole is C=CC1C(C)=NNC1/C=C\C.CC.CC.
What is the InChIKey of ethane;4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-4,5-dihydro-1H-pyrazole?
The InChIKey is XEJCFUZLOMTABL-XFUGJFOESA-N. The full InChI is InChI=1S/C9H14N2.2C2H6/c1-4-6-9-8(5-2)7(3)10-11-9;2*1-2/h4-6,8-9,11H,2H2,1,3H3;2*1-2H3/b6-4-;;.
What are the key properties of ethane;4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-4,5-dihydro-1H-pyrazole?
ethane;4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-4,5-dihydro-1H-pyrazole has a molecular weight of 210.36 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethenyl-3-methyl-5-[(Z)-prop-1-enyl]-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 145045721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).