1-[(3Z,5Z)-5-(aminomethylidene)-6-methylhepta-1,3-dien-2-yl]pyrazol-3-amine

C12H18N4 — CID 89179233

IUPAC1-[(3Z,5Z)-5-(aminomethylidene)-6-methylhepta-1,3-dien-2-yl]pyrazol-3-amine
SMILESC=C(/C=C\C(=C/N)C(C)C)n1ccc(N)n1
InChIInChI=1S/C12H18N4/c1-9(2)11(8-13)5-4-10(3)16-7-6-12(14)15-16/h4-9H,3,13H2,1-2H3,(H2,14,15)/b5-4-,11-8+
InChIKeyJLRHWMYOMSAYFU-LGXSBLIVSA-N
MW218.30 g/mol
LogP1.99
Rot. Bonds4

About 1-[(3Z,5Z)-5-(aminomethylidene)-6-methylhepta-1,3-dien-2-yl]pyrazol-3-amine

1-[(3Z,5Z)-5-(aminomethylidene)-6-methylhepta-1,3-dien-2-yl]pyrazol-3-amine (PubChem CID 89179233) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-[(3Z,5Z)-5-(aminomethylidene)-6-methylhepta-1,3-dien-2-yl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[(3Z,5Z)-5-(aminomethylidene)-6-methylhepta-1,3-dien-2-yl]pyrazol-3-amine
PubChem CID89179233
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name1-[(3Z,5Z)-5-(aminomethylidene)-6-methylhepta-1,3-dien-2-yl]pyrazol-3-amine
SMILESC=C(/C=C\C(=C/N)C(C)C)n1ccc(N)n1
InChIInChI=1S/C12H18N4/c1-9(2)11(8-13)5-4-10(3)16-7-6-12(14)15-16/h4-9H,3,13H2,1-2H3,(H2,14,15)/b5-4-,11-8+
InChIKeyJLRHWMYOMSAYFU-LGXSBLIVSA-N
XLogP1.99
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(Trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrazol-3-amine
CID 66588278
1-(3,5-Difluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine
CID 70214179
1-(2-Fluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine
CID 70216304
1-(2-Ethenyl-3-fluoro-4-methylidenehex-2-enyl)-3-thionitrosopyrazole
CID 90753693
1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine
CID 134596494
1-(3-fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)-N-methylpyrazol-3-amine
CID 135232912
1-(4-Ethyl-3-fluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine
CID 135232950
1-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]pyrazol-3-amine
CID 142887935
1-[(3E)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]pyrazol-3-amine
CID 143518768
1-(3-Fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)pyrazol-3-amine
CID 143818136
N-[(3E)-5-(2-fluoro-2-methylcyclopropyl)penta-1,3-dien-2-yl]-1-methylpyrazol-3-amine
CID 177342696
[(2Z)-1-(5-aminopyrazol-1-yl)-2,4-dimethylpenta-2,4-dienylidene]tungsten
CID 21337557

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5Z)-5-(aminomethylidene)-6-methylhepta-1,3-dien-2-yl]pyrazol-3-amine?
The IUPAC name of 1-[(3Z,5Z)-5-(aminomethylidene)-6-methylhepta-1,3-dien-2-yl]pyrazol-3-amine (CID 89179233) is 1-[(3Z,5Z)-5-(aminomethylidene)-6-methylhepta-1,3-dien-2-yl]pyrazol-3-amine.
What is the SMILES notation for 1-[(3Z,5Z)-5-(aminomethylidene)-6-methylhepta-1,3-dien-2-yl]pyrazol-3-amine?
The canonical SMILES for 1-[(3Z,5Z)-5-(aminomethylidene)-6-methylhepta-1,3-dien-2-yl]pyrazol-3-amine is C=C(/C=C\C(=C/N)C(C)C)n1ccc(N)n1.
What is the InChIKey of 1-[(3Z,5Z)-5-(aminomethylidene)-6-methylhepta-1,3-dien-2-yl]pyrazol-3-amine?
The InChIKey is JLRHWMYOMSAYFU-LGXSBLIVSA-N. The full InChI is InChI=1S/C12H18N4/c1-9(2)11(8-13)5-4-10(3)16-7-6-12(14)15-16/h4-9H,3,13H2,1-2H3,(H2,14,15)/b5-4-,11-8+.
What are the key properties of 1-[(3Z,5Z)-5-(aminomethylidene)-6-methylhepta-1,3-dien-2-yl]pyrazol-3-amine?
1-[(3Z,5Z)-5-(aminomethylidene)-6-methylhepta-1,3-dien-2-yl]pyrazol-3-amine has a molecular weight of 218.30 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5Z)-5-(aminomethylidene)-6-methylhepta-1,3-dien-2-yl]pyrazol-3-amine is sourced from PubChem (CID 89179233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).