ethane;N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine

C16H27N3 — CID 144717413

IUPACethane;N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine
SMILESC/C=C\C=C(/C=C\C)c1cnn(C)c1NCC.CC
InChIInChI=1S/C14H21N3.C2H6/c1-5-8-10-12(9-6-2)13-11-16-17(4)14(13)15-7-3;1-2/h5-6,8-11,15H,7H2,1-4H3;1-2H3/b8-5-,9-6-,12-10+;
InChIKeyKKZOMHUOZPRIGC-HYVNOKMVSA-N
MW261.41 g/mol
LogP4.41
Rot. Bonds5

About ethane;N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine

ethane;N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine (PubChem CID 144717413) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is ethane;N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine.

Molecular Properties

Compound Nameethane;N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine
PubChem CID144717413
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Nameethane;N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine
SMILESC/C=C\C=C(/C=C\C)c1cnn(C)c1NCC.CC
InChIInChI=1S/C14H21N3.C2H6/c1-5-8-10-12(9-6-2)13-11-16-17(4)14(13)15-7-3;1-2/h5-6,8-11,15H,7H2,1-4H3;1-2H3/b8-5-,9-6-,12-10+;
InChIKeyKKZOMHUOZPRIGC-HYVNOKMVSA-N
XLogP4.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoro-4-methylidene-7,8-dihydropyrazolo[3,4-b]azepine
CID 144315300
N,N-diethyl-4-[(1E,3Z)-3-(1-fluoroethyl)-2-methylhexa-1,3,5-trienyl]-1-methylpyrazol-3-amine
CID 166689126
1,7-Dihydro-1,4-dimethyl-6H-pyrazolo[3,4-b]pyridin-6-one
CID 137219267
4-Cyclohexa-1,3-dien-1-yl-1-methylpyrazol-5-amine
CID 90169153
N,1-dimethyl-4-prop-1-en-2-ylpyrazol-5-amine
CID 91044586
1-[2-Ethenyl-4-(1-ethylpyrazol-4-yl)hexa-2,4-dienyl]-4-methylpyrazol-5-amine
CID 123278088
1-Methyl-4-pent-1-enylpyrazol-5-amine
CID 123377825
4-[(Z)-5-cyclohepta-1,3,6-trien-1-yl-1-iminopent-2-en-2-yl]-1-ethanimidoylpyrazol-5-amine
CID 123937238
1,3-Dimethyl-6,7-dihydropyrazolo[5,4-b]pyridine
CID 136948381
(3E,7E)-3,15-dimethyl-2,9,14,15-tetrazabicyclo[10.3.0]pentadeca-1(12),3,7,13-tetraene
CID 137200370
4-Butylimino-9-(1-methylpyrazol-4-yl)-1,3-diazaspiro[5.5]undeca-1,8,10-trien-2-amine
CID 137250772
ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
CID 142866595

Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine?
The IUPAC name of ethane;N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine (CID 144717413) is ethane;N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine.
What is the SMILES notation for ethane;N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine?
The canonical SMILES for ethane;N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine is C/C=C\C=C(/C=C\C)c1cnn(C)c1NCC.CC.
What is the InChIKey of ethane;N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine?
The InChIKey is KKZOMHUOZPRIGC-HYVNOKMVSA-N. The full InChI is InChI=1S/C14H21N3.C2H6/c1-5-8-10-12(9-6-2)13-11-16-17(4)14(13)15-7-3;1-2/h5-6,8-11,15H,7H2,1-4H3;1-2H3/b8-5-,9-6-,12-10+;.
What are the key properties of ethane;N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine?
ethane;N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine has a molecular weight of 261.41 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine is sourced from PubChem (CID 144717413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).