ethane;2-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-1,5-dihydropyrazole

C14H22N2 — CID 143818348

IUPACethane;2-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-1,5-dihydropyrazole
SMILESC=C/C=C(C=C)\C(=C/C)N1C=CCN1.CC
InChIInChI=1S/C12H16N2.C2H6/c1-4-8-11(5-2)12(6-3)14-10-7-9-13-14;1-2/h4-8,10,13H,1-2,9H2,3H3;1-2H3/b11-8-,12-6+;
InChIKeyCWHWXGBRKUNGKZ-UOBKYRCLSA-N
MW218.34 g/mol
LogP3.55
Rot. Bonds4

About ethane;2-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-1,5-dihydropyrazole

ethane;2-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-1,5-dihydropyrazole (PubChem CID 143818348) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is ethane;2-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-1,5-dihydropyrazole.

Molecular Properties

Compound Nameethane;2-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-1,5-dihydropyrazole
PubChem CID143818348
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Nameethane;2-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-1,5-dihydropyrazole
SMILESC=C/C=C(C=C)\C(=C/C)N1C=CCN1.CC
InChIInChI=1S/C12H16N2.C2H6/c1-4-8-11(5-2)12(6-3)14-10-7-9-13-14;1-2/h4-8,10,13H,1-2,9H2,3H3;1-2H3/b11-8-,12-6+;
InChIKeyCWHWXGBRKUNGKZ-UOBKYRCLSA-N
XLogP3.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(5Z,7Z)-2,4,4-trimethyl-3-methylidene-1H-diazocine
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3,5-Dimethyl-1,3a-dihydropyrazolo[1,5-a]pyridine
CID 58047454
2,5-Dimethyl-1,3a-dihydropyrazolo[1,5-a]pyridine
CID 58047670
2-Cyclohexa-1,5-dien-1-yl-1,5-dihydropyrazole
CID 68070588
1-Methyl-2,3,4,8-tetrahydro-1,2-benzodiazepine
CID 69986764
1-Ethyl-2,3,4,8-tetrahydro-1,2-benzodiazepine
CID 70003260
(4Z)-1-methyl-5-methylidene-4-propylidenepyrazolidine
CID 88571101
6-Ethyl-1,3a-dihydropyrazolo[1,5-a]pyridine
CID 89033267
4-(1,5-Dihydropyrazol-2-ylmethyl)cyclohexa-2,4-dien-1-amine
CID 89043606
[3-(Cyclohexa-1,5-dien-1-ylmethyl)-1,2-dihydrotriazol-5-yl]methanamine
CID 89242287

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-1,5-dihydropyrazole?
The IUPAC name of ethane;2-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-1,5-dihydropyrazole (CID 143818348) is ethane;2-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-1,5-dihydropyrazole.
What is the SMILES notation for ethane;2-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-1,5-dihydropyrazole?
The canonical SMILES for ethane;2-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-1,5-dihydropyrazole is C=C/C=C(C=C)\C(=C/C)N1C=CCN1.CC.
What is the InChIKey of ethane;2-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-1,5-dihydropyrazole?
The InChIKey is CWHWXGBRKUNGKZ-UOBKYRCLSA-N. The full InChI is InChI=1S/C12H16N2.C2H6/c1-4-8-11(5-2)12(6-3)14-10-7-9-13-14;1-2/h4-8,10,13H,1-2,9H2,3H3;1-2H3/b11-8-,12-6+;.
What are the key properties of ethane;2-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-1,5-dihydropyrazole?
ethane;2-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-1,5-dihydropyrazole has a molecular weight of 218.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-1,5-dihydropyrazole is sourced from PubChem (CID 143818348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).