ethane;3-[(3E)-penta-1,3-dien-3-yl]-1H-indazole

C14H18N2 — CID 144593670

IUPACethane;3-[(3E)-penta-1,3-dien-3-yl]-1H-indazole
SMILESC=C/C(=C\C)c1n[nH]c2ccccc12.CC
InChIInChI=1S/C12H12N2.C2H6/c1-3-9(4-2)12-10-7-5-6-8-11(10)13-14-12;1-2/h3-8H,1H2,2H3,(H,13,14);1-2H3/b9-4+;
InChIKeyXEFMDBDXHFGIJH-JOKMOOFLSA-N
MW214.31 g/mol
LogP4.18
Rot. Bonds2

About ethane;3-[(3E)-penta-1,3-dien-3-yl]-1H-indazole

ethane;3-[(3E)-penta-1,3-dien-3-yl]-1H-indazole (PubChem CID 144593670) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is ethane;3-[(3E)-penta-1,3-dien-3-yl]-1H-indazole.

Molecular Properties

Compound Nameethane;3-[(3E)-penta-1,3-dien-3-yl]-1H-indazole
PubChem CID144593670
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Nameethane;3-[(3E)-penta-1,3-dien-3-yl]-1H-indazole
SMILESC=C/C(=C\C)c1n[nH]c2ccccc12.CC
InChIInChI=1S/C12H12N2.C2H6/c1-3-9(4-2)12-10-7-5-6-8-11(10)13-14-12;1-2/h3-8H,1H2,2H3,(H,13,14);1-2H3/b9-4+;
InChIKeyXEFMDBDXHFGIJH-JOKMOOFLSA-N
XLogP4.18
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-indazol-3-yl)ethanone
CID 15684169
fluoromethane;1H-indazole-3-carboximidamide
CID 145043630
ethane;N-methoxy-N-methyl-1H-indazole-3-carboxamide
CID 142077122
N-(1H-indazol-3-yl)prop-2-enamide
CID 62686025
N-methoxy-1H-indazole-3-carboxamide
CID 60722689
4,5-dimethyl-3-penta-1,3-dien-3-yl-1-phenylpyrazole
CID 123402628
[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
N-(2-methylpropyl)-1H-indazole-3-carboxamide
CID 42477800
ethyl 2-(1H-indazol-3-yl)-2-oxoacetate
CID 70319285
ethane;3-(4-methylpiperazin-1-yl)-1H-indazole
CID 54533851
1H-indazol-3-yl-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 11681223
2-[(1H-indazole-3-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220058

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(3E)-penta-1,3-dien-3-yl]-1H-indazole?
The IUPAC name of ethane;3-[(3E)-penta-1,3-dien-3-yl]-1H-indazole (CID 144593670) is ethane;3-[(3E)-penta-1,3-dien-3-yl]-1H-indazole.
What is the SMILES notation for ethane;3-[(3E)-penta-1,3-dien-3-yl]-1H-indazole?
The canonical SMILES for ethane;3-[(3E)-penta-1,3-dien-3-yl]-1H-indazole is C=C/C(=C\C)c1n[nH]c2ccccc12.CC.
What is the InChIKey of ethane;3-[(3E)-penta-1,3-dien-3-yl]-1H-indazole?
The InChIKey is XEFMDBDXHFGIJH-JOKMOOFLSA-N. The full InChI is InChI=1S/C12H12N2.C2H6/c1-3-9(4-2)12-10-7-5-6-8-11(10)13-14-12;1-2/h3-8H,1H2,2H3,(H,13,14);1-2H3/b9-4+;.
What are the key properties of ethane;3-[(3E)-penta-1,3-dien-3-yl]-1H-indazole?
ethane;3-[(3E)-penta-1,3-dien-3-yl]-1H-indazole has a molecular weight of 214.31 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(3E)-penta-1,3-dien-3-yl]-1H-indazole is sourced from PubChem (CID 144593670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).