N'-[(2-chlorocyclohepta-1,3,5,6-tetraen-1-yl)methyl]-5-(5-chlorothiophen-2-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide

C21H18Cl2N6OS — CID 176541622

About N'-[(2-chlorocyclohepta-1,3,5,6-tetraen-1-yl)methyl]-5-(5-chlorothiophen-2-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide

N'-[(2-chlorocyclohepta-1,3,5,6-tetraen-1-yl)methyl]-5-(5-chlorothiophen-2-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 176541622) has the molecular formula C21H18Cl2N6OS and a molecular weight of 473.39 g/mol. Its IUPAC name is N'-[(2-chlorocyclohepta-1,3,5,6-tetraen-1-yl)methyl]-5-(5-chlorothiophen-2-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: N'-[(2-chlorocyclohepta-1,3,5,6-tetraen-1-yl)methyl]-5-(5-chlorothiophen-2-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 176541622
• Molecular Formula: C21H18Cl2N6OS
• Molecular Weight: 473.39 g/mol
• Exact Mass: 472.06
• IUPAC Name: N'-[(2-chlorocyclohepta-1,3,5,6-tetraen-1-yl)methyl]-5-(5-chlorothiophen-2-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
• SMILES: N#CN/C(=N\CC1=C(Cl)C=CC=C=C1)N1CC(N2CCCC2=O)C(c2ccc(Cl)s2)=N1
• InChI: InChI=1S/C21H18Cl2N6OS/c22-15-6-3-1-2-5-14(15)11-25-21(26-13-24)29-12-16(28-10-4-7-19(28)30)20(27-29)17-8-9-18(23)31-17/h1,3,5-6,8-9,16H,4,7,10-12H2,(H,25,26)
• InChIKey: BDNCEVWJIFKSRE-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 84.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.39
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(2-chlorocyclohepta-1,3,5,6-tetraen-1-yl)methyl]-5-(5-chlorothiophen-2-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?

The IUPAC name of N'-[(2-chlorocyclohepta-1,3,5,6-tetraen-1-yl)methyl]-5-(5-chlorothiophen-2-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (CID 176541622) is N'-[(2-chlorocyclohepta-1,3,5,6-tetraen-1-yl)methyl]-5-(5-chlorothiophen-2-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.

What is the SMILES notation for N'-[(2-chlorocyclohepta-1,3,5,6-tetraen-1-yl)methyl]-5-(5-chlorothiophen-2-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?

The canonical SMILES for N'-[(2-chlorocyclohepta-1,3,5,6-tetraen-1-yl)methyl]-5-(5-chlorothiophen-2-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\CC1=C(Cl)C=CC=C=C1)N1CC(N2CCCC2=O)C(c2ccc(Cl)s2)=N1.

What is the InChIKey of N'-[(2-chlorocyclohepta-1,3,5,6-tetraen-1-yl)methyl]-5-(5-chlorothiophen-2-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?

The InChIKey is BDNCEVWJIFKSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N6OS/c22-15-6-3-1-2-5-14(15)11-25-21(26-13-24)29-12-16(28-10-4-7-19(28)30)20(27-29)17-8-9-18(23)31-17/h1,3,5-6,8-9,16H,4,7,10-12H2,(H,25,26).

What are the key properties of N'-[(2-chlorocyclohepta-1,3,5,6-tetraen-1-yl)methyl]-5-(5-chlorothiophen-2-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?

N'-[(2-chlorocyclohepta-1,3,5,6-tetraen-1-yl)methyl]-5-(5-chlorothiophen-2-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 473.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2-chlorocyclohepta-1,3,5,6-tetraen-1-yl)methyl]-5-(5-chlorothiophen-2-yl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 176541622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).