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

C14H21N3 — CID 144717414

IUPACN-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
InChIInChI=1S/C14H21N3/c1-5-8-10-12(9-6-2)13-11-16-17(4)14(13)15-7-3/h5-6,8-11,15H,7H2,1-4H3/b8-5-,9-6-,12-10+
InChIKeyRQGMAMRYNQOSOA-KXUMHCIFSA-N
MW231.34 g/mol
LogP3.39
Rot. Bonds5

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

N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine (PubChem CID 144717414) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine.

Molecular Properties

Compound NameN-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine
PubChem CID144717414
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC NameN-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
InChIInChI=1S/C14H21N3/c1-5-8-10-12(9-6-2)13-11-16-17(4)14(13)15-7-3/h5-6,8-11,15H,7H2,1-4H3/b8-5-,9-6-,12-10+
InChIKeyRQGMAMRYNQOSOA-KXUMHCIFSA-N
XLogP3.39
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.39
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

1,7-Dihydro-4-methyl-1-(2-methylpropyl)-6H-pyrazolo[3,4-b]pyridin-6-one
CID 135600423
2-Fluoro-4-methylidene-7,8-dihydropyrazolo[3,4-b]azepine
CID 144315300
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
3-Prop-2-enyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 141059813
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 N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine?
The IUPAC name of N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine (CID 144717414) is N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine.
What is the SMILES notation for N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine?
The canonical SMILES for 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.
What is the InChIKey of N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine?
The InChIKey is RQGMAMRYNQOSOA-KXUMHCIFSA-N. The full InChI is InChI=1S/C14H21N3/c1-5-8-10-12(9-6-2)13-11-16-17(4)14(13)15-7-3/h5-6,8-11,15H,7H2,1-4H3/b8-5-,9-6-,12-10+.
What are the key properties of N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine?
N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine has a molecular weight of 231.34 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine is sourced from PubChem (CID 144717414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).