4-[(Z)-5-cyclohepta-1,3,6-trien-1-yl-1-iminopent-2-en-2-yl]-1-ethanimidoylpyrazol-5-amine

C17H21N5 — CID 123937238

IUPAC4-[(Z)-5-cyclohepta-1,3,6-trien-1-yl-1-iminopent-2-en-2-yl]-1-ethanimidoylpyrazol-5-amine
SMILES[H]/N=C/C(=C\CCC1=CC=CCC=C1)c1cnn(/C(C)=N/[H])c1N
InChIInChI=1S/C17H21N5/c1-13(19)22-17(20)16(12-21-22)15(11-18)10-6-9-14-7-4-2-3-5-8-14/h2,4-5,7-8,10-12,18-19H,3,6,9,20H2,1H3/b15-10+,18-11+,19-13+
InChIKeyUZHZWQUSIZYQOM-KZURSRKVSA-N
MW295.39 g/mol
LogP3.57
Rot. Bonds5

About 4-[(Z)-5-cyclohepta-1,3,6-trien-1-yl-1-iminopent-2-en-2-yl]-1-ethanimidoylpyrazol-5-amine

4-[(Z)-5-cyclohepta-1,3,6-trien-1-yl-1-iminopent-2-en-2-yl]-1-ethanimidoylpyrazol-5-amine (PubChem CID 123937238) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-[(Z)-5-cyclohepta-1,3,6-trien-1-yl-1-iminopent-2-en-2-yl]-1-ethanimidoylpyrazol-5-amine.

Molecular Properties

Compound Name4-[(Z)-5-cyclohepta-1,3,6-trien-1-yl-1-iminopent-2-en-2-yl]-1-ethanimidoylpyrazol-5-amine
PubChem CID123937238
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name4-[(Z)-5-cyclohepta-1,3,6-trien-1-yl-1-iminopent-2-en-2-yl]-1-ethanimidoylpyrazol-5-amine
SMILES[H]/N=C/C(=C\CCC1=CC=CCC=C1)c1cnn(/C(C)=N/[H])c1N
InChIInChI=1S/C17H21N5/c1-13(19)22-17(20)16(12-21-22)15(11-18)10-6-9-14-7-4-2-3-5-8-14/h2,4-5,7-8,10-12,18-19H,3,6,9,20H2,1H3/b15-10+,18-11+,19-13+
InChIKeyUZHZWQUSIZYQOM-KZURSRKVSA-N
XLogP3.57
TPSA91.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-Ethenyl-4-(1-ethylpyrazol-4-yl)hexa-2,4-dienyl]-4-methylpyrazol-5-amine
CID 123278088
N-(1-cyclohexa-1,3-dien-1-yl-4-prop-1-en-2-ylpyrazol-5-yl)propan-2-imine
CID 139421957
ethane;N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine
CID 144717413
ethane;3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 144807180
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methylpyrazol-5-amine
CID 145048729
(Z)-N-methyl-2-(5-methyl-7-methylidene-6-propan-2-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)but-2-en-1-imine
CID 155445696
1-methyl-4-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]pyrazol-5-amine
CID 167182922
3-[(7Z)-3,6-dihydroazocin-5-yl]-6-propyl-6H-pyrazolo[1,5-a][1,3]diazepine
CID 169815647
N-[4-[(2Z,4E)-5-prop-1-en-2-yldeca-2,4,6,9-tetraen-4-yl]-1-prop-1-ynylpyrazol-5-yl]methanimine
CID 169815724
1-ethyl-4,6,6-trimethyl-7H-pyrazolo[5,4-b]pyridine
CID 136756530
N-ethyl-1-methyl-4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]pyrazol-5-amine
CID 144717414
3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 144807181

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-5-cyclohepta-1,3,6-trien-1-yl-1-iminopent-2-en-2-yl]-1-ethanimidoylpyrazol-5-amine?
The IUPAC name of 4-[(Z)-5-cyclohepta-1,3,6-trien-1-yl-1-iminopent-2-en-2-yl]-1-ethanimidoylpyrazol-5-amine (CID 123937238) is 4-[(Z)-5-cyclohepta-1,3,6-trien-1-yl-1-iminopent-2-en-2-yl]-1-ethanimidoylpyrazol-5-amine.
What is the SMILES notation for 4-[(Z)-5-cyclohepta-1,3,6-trien-1-yl-1-iminopent-2-en-2-yl]-1-ethanimidoylpyrazol-5-amine?
The canonical SMILES for 4-[(Z)-5-cyclohepta-1,3,6-trien-1-yl-1-iminopent-2-en-2-yl]-1-ethanimidoylpyrazol-5-amine is [H]/N=C/C(=C\CCC1=CC=CCC=C1)c1cnn(/C(C)=N/[H])c1N.
What is the InChIKey of 4-[(Z)-5-cyclohepta-1,3,6-trien-1-yl-1-iminopent-2-en-2-yl]-1-ethanimidoylpyrazol-5-amine?
The InChIKey is UZHZWQUSIZYQOM-KZURSRKVSA-N. The full InChI is InChI=1S/C17H21N5/c1-13(19)22-17(20)16(12-21-22)15(11-18)10-6-9-14-7-4-2-3-5-8-14/h2,4-5,7-8,10-12,18-19H,3,6,9,20H2,1H3/b15-10+,18-11+,19-13+.
What are the key properties of 4-[(Z)-5-cyclohepta-1,3,6-trien-1-yl-1-iminopent-2-en-2-yl]-1-ethanimidoylpyrazol-5-amine?
4-[(Z)-5-cyclohepta-1,3,6-trien-1-yl-1-iminopent-2-en-2-yl]-1-ethanimidoylpyrazol-5-amine has a molecular weight of 295.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-5-cyclohepta-1,3,6-trien-1-yl-1-iminopent-2-en-2-yl]-1-ethanimidoylpyrazol-5-amine is sourced from PubChem (CID 123937238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).