3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N'-imidazol-1-yloxy-1H-pyrazole-5-carboximidamide

C14H16N6O — CID 143301158

IUPAC3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N'-imidazol-1-yloxy-1H-pyrazole-5-carboximidamide
SMILESC=C/C=C(\C=C/C)c1cc(/C(N)=N/On2ccnc2)[nH]n1
InChIInChI=1S/C14H16N6O/c1-3-5-11(6-4-2)12-9-13(18-17-12)14(15)19-21-20-8-7-16-10-20/h3-10H,1H2,2H3,(H2,15,19)(H,17,18)/b6-4-,11-5+
InChIKeyLXXDANJFFMUEHR-NQTKGXIKSA-N
MW284.32 g/mol
LogP1.50
Rot. Bonds6

About 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N'-imidazol-1-yloxy-1H-pyrazole-5-carboximidamide

3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N'-imidazol-1-yloxy-1H-pyrazole-5-carboximidamide (PubChem CID 143301158) has the molecular formula C14H16N6O and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N'-imidazol-1-yloxy-1H-pyrazole-5-carboximidamide.

Molecular Properties

Compound Name3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N'-imidazol-1-yloxy-1H-pyrazole-5-carboximidamide
PubChem CID143301158
Molecular FormulaC14H16N6O
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC Name3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N'-imidazol-1-yloxy-1H-pyrazole-5-carboximidamide
SMILESC=C/C=C(\C=C/C)c1cc(/C(N)=N/On2ccnc2)[nH]n1
InChIInChI=1S/C14H16N6O/c1-3-5-11(6-4-2)12-9-13(18-17-12)14(15)19-21-20-8-7-16-10-20/h3-10H,1H2,2H3,(H2,15,19)(H,17,18)/b6-4-,11-5+
InChIKeyLXXDANJFFMUEHR-NQTKGXIKSA-N
XLogP1.50
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazole-5-carboxylate
CID 143301397
S-[[C-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazol-5-yl]-N-methylcarbonimidoyl]amino] methanethioate
CID 143301434
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylpyridine
CID 143178055
3-amino-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyridin-2-one
CID 129100499
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-pyren-1-ylpyridine
CID 89197826
4-[5-[3-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-2-yl]pyridine
CID 144664691
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,5-dimethylimidazole
CID 130256315
N-imidazol-1-yloxy-2,2-dimethylpropan-1-imine
CID 54031218
5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2-oxazole-3-carboxylic acid
CID 145123854
1-(4-fluoro-3-methylphenyl)butyl butanoate;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1H-pyrazole
CID 176967889
4-benzyl-3-chloro-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridazine
CID 145472553
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylimidazole
CID 144631854

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N'-imidazol-1-yloxy-1H-pyrazole-5-carboximidamide?
The IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N'-imidazol-1-yloxy-1H-pyrazole-5-carboximidamide (CID 143301158) is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N'-imidazol-1-yloxy-1H-pyrazole-5-carboximidamide.
What is the SMILES notation for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N'-imidazol-1-yloxy-1H-pyrazole-5-carboximidamide?
The canonical SMILES for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N'-imidazol-1-yloxy-1H-pyrazole-5-carboximidamide is C=C/C=C(\C=C/C)c1cc(/C(N)=N/On2ccnc2)[nH]n1.
What is the InChIKey of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N'-imidazol-1-yloxy-1H-pyrazole-5-carboximidamide?
The InChIKey is LXXDANJFFMUEHR-NQTKGXIKSA-N. The full InChI is InChI=1S/C14H16N6O/c1-3-5-11(6-4-2)12-9-13(18-17-12)14(15)19-21-20-8-7-16-10-20/h3-10H,1H2,2H3,(H2,15,19)(H,17,18)/b6-4-,11-5+.
What are the key properties of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N'-imidazol-1-yloxy-1H-pyrazole-5-carboximidamide?
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N'-imidazol-1-yloxy-1H-pyrazole-5-carboximidamide has a molecular weight of 284.32 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N'-imidazol-1-yloxy-1H-pyrazole-5-carboximidamide is sourced from PubChem (CID 143301158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).