ethane;N'-methyl-N-[1-(1-methylpyrazol-4-yl)ethenyl]cyclohepta-1,4,6-triene-1-carboximidamide

C17H24N4 — CID 143529359

IUPACethane;N'-methyl-N-[1-(1-methylpyrazol-4-yl)ethenyl]cyclohepta-1,4,6-triene-1-carboximidamide
SMILESC=C(N/C(=N\C)C1=CCC=CC=C1)c1cnn(C)c1.CC
InChIInChI=1S/C15H18N4.C2H6/c1-12(14-10-17-19(3)11-14)18-15(16-2)13-8-6-4-5-7-9-13;1-2/h4-6,8-11H,1,7H2,2-3H3,(H,16,18);1-2H3
InChIKeyPZVYUSIWLQQGGB-UHFFFAOYSA-N
MW284.41 g/mol
LogP3.48
Rot. Bonds3

About ethane;N'-methyl-N-[1-(1-methylpyrazol-4-yl)ethenyl]cyclohepta-1,4,6-triene-1-carboximidamide

ethane;N'-methyl-N-[1-(1-methylpyrazol-4-yl)ethenyl]cyclohepta-1,4,6-triene-1-carboximidamide (PubChem CID 143529359) has the molecular formula C17H24N4 and a molecular weight of 284.41 g/mol. Its IUPAC name is ethane;N'-methyl-N-[1-(1-methylpyrazol-4-yl)ethenyl]cyclohepta-1,4,6-triene-1-carboximidamide.

Molecular Properties

Compound Nameethane;N'-methyl-N-[1-(1-methylpyrazol-4-yl)ethenyl]cyclohepta-1,4,6-triene-1-carboximidamide
PubChem CID143529359
Molecular FormulaC17H24N4
Molecular Weight284.41 g/mol
Exact Mass284.20
IUPAC Nameethane;N'-methyl-N-[1-(1-methylpyrazol-4-yl)ethenyl]cyclohepta-1,4,6-triene-1-carboximidamide
SMILESC=C(N/C(=N\C)C1=CCC=CC=C1)c1cnn(C)c1.CC
InChIInChI=1S/C15H18N4.C2H6/c1-12(14-10-17-19(3)11-14)18-15(16-2)13-8-6-4-5-7-9-13;1-2/h4-6,8-11H,1,7H2,2-3H3,(H,16,18);1-2H3
InChIKeyPZVYUSIWLQQGGB-UHFFFAOYSA-N
XLogP3.48
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N'-[[1-(2-methylpropyl)pyrazol-4-yl]methyliminomethyl]-N-[4-(trifluoromethoxy)cyclohepta-1,3,6-trien-1-yl]ethanimidamide
CID 126745142
cyclopropane;N'-methyl-2-[[[(E)-2-(1-methylpyrazol-4-yl)ethenyl]amino]methyl]-N-[(3E,5E)-7,7,7-trifluoro-4-methylhepta-1,3,5-trien-3-yl]prop-2-enimidamide
CID 144319122
7-fluoro-2-(1-methylpyrazol-4-yl)-4H-pyrido[1,2-a]pyrimidine
CID 151820760
6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776744
6-(1-propylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776751
6-(1-ethylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 113875991
N'-methyl-2-[[[(E)-2-(1-methylpyrazol-4-yl)ethenyl]amino]methyl]-N-[(3E,5E)-7,7,7-trifluoro-4-methylhepta-1,3,5-trien-3-yl]prop-2-enimidamide
CID 144319123
6-(1-Methylpyrazol-4-yl)-1,4-dihydropyrimidine
CID 90884896
4-Chloro-6-ethyl-2-(1-methylpyrazol-4-yl)-1,5-dihydropyrrolo[2,3-b]azepine
CID 123255074
4-[(E)-[(3Z)-3-ethylidene-1H-pyrrol-2-ylidene]methyl]-1-methylpyrazole
CID 126661219
N-[(Z)-[1-[(2R)-1-cyanopentan-2-yl]pyrazol-4-yl]-(2H-pyrrol-3-ylidene)methyl]-N'-methylmethanimidamide
CID 129312822
6-(1-ethylpyrazol-4-yl)-2-N,3-N,4-N-trimethyl-1H-pyridine-2,3,4-triimine
CID 137257070

Frequently Asked Questions

What is the IUPAC name of ethane;N'-methyl-N-[1-(1-methylpyrazol-4-yl)ethenyl]cyclohepta-1,4,6-triene-1-carboximidamide?
The IUPAC name of ethane;N'-methyl-N-[1-(1-methylpyrazol-4-yl)ethenyl]cyclohepta-1,4,6-triene-1-carboximidamide (CID 143529359) is ethane;N'-methyl-N-[1-(1-methylpyrazol-4-yl)ethenyl]cyclohepta-1,4,6-triene-1-carboximidamide.
What is the SMILES notation for ethane;N'-methyl-N-[1-(1-methylpyrazol-4-yl)ethenyl]cyclohepta-1,4,6-triene-1-carboximidamide?
The canonical SMILES for ethane;N'-methyl-N-[1-(1-methylpyrazol-4-yl)ethenyl]cyclohepta-1,4,6-triene-1-carboximidamide is C=C(N/C(=N\C)C1=CCC=CC=C1)c1cnn(C)c1.CC.
What is the InChIKey of ethane;N'-methyl-N-[1-(1-methylpyrazol-4-yl)ethenyl]cyclohepta-1,4,6-triene-1-carboximidamide?
The InChIKey is PZVYUSIWLQQGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4.C2H6/c1-12(14-10-17-19(3)11-14)18-15(16-2)13-8-6-4-5-7-9-13;1-2/h4-6,8-11H,1,7H2,2-3H3,(H,16,18);1-2H3.
What are the key properties of ethane;N'-methyl-N-[1-(1-methylpyrazol-4-yl)ethenyl]cyclohepta-1,4,6-triene-1-carboximidamide?
ethane;N'-methyl-N-[1-(1-methylpyrazol-4-yl)ethenyl]cyclohepta-1,4,6-triene-1-carboximidamide has a molecular weight of 284.41 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-methyl-N-[1-(1-methylpyrazol-4-yl)ethenyl]cyclohepta-1,4,6-triene-1-carboximidamide is sourced from PubChem (CID 143529359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).