ethane;ethene;4-[(4Z)-3-propan-2-ylidenehexa-1,4-dien-2-yl]-1H-pyrazole

C16H26N2 — CID 145146844

IUPACethane;ethene;4-[(4Z)-3-propan-2-ylidenehexa-1,4-dien-2-yl]-1H-pyrazole
SMILESC=C.C=C(C(/C=C\C)=C(C)C)c1cn[nH]c1.CC
InChIInChI=1S/C12H16N2.C2H6.C2H4/c1-5-6-12(9(2)3)10(4)11-7-13-14-8-11;2*1-2/h5-8H,4H2,1-3H3,(H,13,14);1-2H3;1-2H2/b6-5-;;
InChIKeySWCODIVVCJIESG-XNOMRPDFSA-N
MW246.40 g/mol
LogP5.16
Rot. Bonds3

About ethane;ethene;4-[(4Z)-3-propan-2-ylidenehexa-1,4-dien-2-yl]-1H-pyrazole

ethane;ethene;4-[(4Z)-3-propan-2-ylidenehexa-1,4-dien-2-yl]-1H-pyrazole (PubChem CID 145146844) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is ethane;ethene;4-[(4Z)-3-propan-2-ylidenehexa-1,4-dien-2-yl]-1H-pyrazole.

Molecular Properties

Compound Nameethane;ethene;4-[(4Z)-3-propan-2-ylidenehexa-1,4-dien-2-yl]-1H-pyrazole
PubChem CID145146844
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Nameethane;ethene;4-[(4Z)-3-propan-2-ylidenehexa-1,4-dien-2-yl]-1H-pyrazole
SMILESC=C.C=C(C(/C=C\C)=C(C)C)c1cn[nH]c1.CC
InChIInChI=1S/C12H16N2.C2H6.C2H4/c1-5-6-12(9(2)3)10(4)11-7-13-14-8-11;2*1-2/h5-8H,4H2,1-3H3,(H,13,14);1-2H3;1-2H2/b6-5-;;
InChIKeySWCODIVVCJIESG-XNOMRPDFSA-N
XLogP5.16
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.40
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;ethene;4-[(4Z)-3-propan-2-ylidenehexa-1,4-dien-2-yl]-1H-pyrazole?
The IUPAC name of ethane;ethene;4-[(4Z)-3-propan-2-ylidenehexa-1,4-dien-2-yl]-1H-pyrazole (CID 145146844) is ethane;ethene;4-[(4Z)-3-propan-2-ylidenehexa-1,4-dien-2-yl]-1H-pyrazole.
What is the SMILES notation for ethane;ethene;4-[(4Z)-3-propan-2-ylidenehexa-1,4-dien-2-yl]-1H-pyrazole?
The canonical SMILES for ethane;ethene;4-[(4Z)-3-propan-2-ylidenehexa-1,4-dien-2-yl]-1H-pyrazole is C=C.C=C(C(/C=C\C)=C(C)C)c1cn[nH]c1.CC.
What is the InChIKey of ethane;ethene;4-[(4Z)-3-propan-2-ylidenehexa-1,4-dien-2-yl]-1H-pyrazole?
The InChIKey is SWCODIVVCJIESG-XNOMRPDFSA-N. The full InChI is InChI=1S/C12H16N2.C2H6.C2H4/c1-5-6-12(9(2)3)10(4)11-7-13-14-8-11;2*1-2/h5-8H,4H2,1-3H3,(H,13,14);1-2H3;1-2H2/b6-5-;;.
What are the key properties of ethane;ethene;4-[(4Z)-3-propan-2-ylidenehexa-1,4-dien-2-yl]-1H-pyrazole?
ethane;ethene;4-[(4Z)-3-propan-2-ylidenehexa-1,4-dien-2-yl]-1H-pyrazole has a molecular weight of 246.40 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;4-[(4Z)-3-propan-2-ylidenehexa-1,4-dien-2-yl]-1H-pyrazole is sourced from PubChem (CID 145146844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).