ethane;5-(ethylamino)-1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazole-4-carbonitrile

C15H22N4 — CID 143801577

IUPACethane;5-(ethylamino)-1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazole-4-carbonitrile
SMILESC=C/C=C\C=C(/C)n1ncc(C#N)c1NCC.CC
InChIInChI=1S/C13H16N4.C2H6/c1-4-6-7-8-11(3)17-13(15-5-2)12(9-14)10-16-17;1-2/h4,6-8,10,15H,1,5H2,2-3H3;1-2H3/b7-6-,11-8+;
InChIKeyUFUKFPSWYPYOTF-DWROGWBBSA-N
MW258.37 g/mol
LogP3.82
Rot. Bonds5

About ethane;5-(ethylamino)-1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazole-4-carbonitrile

ethane;5-(ethylamino)-1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazole-4-carbonitrile (PubChem CID 143801577) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is ethane;5-(ethylamino)-1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Nameethane;5-(ethylamino)-1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazole-4-carbonitrile
PubChem CID143801577
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Nameethane;5-(ethylamino)-1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazole-4-carbonitrile
SMILESC=C/C=C\C=C(/C)n1ncc(C#N)c1NCC.CC
InChIInChI=1S/C13H16N4.C2H6/c1-4-6-7-8-11(3)17-13(15-5-2)12(9-14)10-16-17;1-2/h4,6-8,10,15H,1,5H2,2-3H3;1-2H3/b7-6-,11-8+;
InChIKeyUFUKFPSWYPYOTF-DWROGWBBSA-N
XLogP3.82
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2-Methylpyrazol-3-yl)amino]methylidene]propanedinitrile
CID 2808770
1-(2-fluoroethyl)-4-methyl-N-propyl-1H-pyrazol-5-amine
CID 122169037
1-Methyl-5-(pentylamino)pyrazole-4-carbonitrile
CID 67745229
1-(1,2-Dihydropyridin-5-yl)-5-(methylideneamino)pyrazole-4-carbonitrile
CID 68197312
5-Amino-1-(1,4-dihydropyrimidin-2-yl)pyrazole-4-carbonitrile
CID 89011166
5-amino-1-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrazole-4-carbonitrile
CID 89160765
N-ethenyl-1-ethyl-4-(methyliminomethyl)pyrazol-5-amine
CID 90437472
3-Amino-1-hexa-2,4-dien-2-ylpyrazole-4-carbonitrile
CID 90690952
5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]-1H-pyrazole-4-carbonitrile
CID 126714040
2-[(2R,3E,5E)-4-amino-5-cyano-3-methylocta-3,5-dien-2-yl]-1-(2-methylpyrazol-3-yl)guanidine
CID 130204072
5-methyl-7-methylidene-4H-pyrazolo[1,5-a]pyrimidine
CID 136633868
(3E,7E)-3,15-dimethyl-2,9,14,15-tetrazabicyclo[10.3.0]pentadeca-1(12),3,7,13-tetraene
CID 137200370

Frequently Asked Questions

What is the IUPAC name of ethane;5-(ethylamino)-1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazole-4-carbonitrile?
The IUPAC name of ethane;5-(ethylamino)-1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazole-4-carbonitrile (CID 143801577) is ethane;5-(ethylamino)-1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for ethane;5-(ethylamino)-1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazole-4-carbonitrile?
The canonical SMILES for ethane;5-(ethylamino)-1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazole-4-carbonitrile is C=C/C=C\C=C(/C)n1ncc(C#N)c1NCC.CC.
What is the InChIKey of ethane;5-(ethylamino)-1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazole-4-carbonitrile?
The InChIKey is UFUKFPSWYPYOTF-DWROGWBBSA-N. The full InChI is InChI=1S/C13H16N4.C2H6/c1-4-6-7-8-11(3)17-13(15-5-2)12(9-14)10-16-17;1-2/h4,6-8,10,15H,1,5H2,2-3H3;1-2H3/b7-6-,11-8+;.
What are the key properties of ethane;5-(ethylamino)-1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazole-4-carbonitrile?
ethane;5-(ethylamino)-1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazole-4-carbonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(ethylamino)-1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 143801577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).