N'-(1-adamantyl)-5-(4-chlorophenyl)-N-cyano-1-(2,4-dichlorophenyl)pyrazole-3-carboximidamide

C27H24Cl3N5 — CID 118470036

IUPACN'-(1-adamantyl)-5-(4-chlorophenyl)-N-cyano-1-(2,4-dichlorophenyl)pyrazole-3-carboximidamide
SMILESN#CN/C(=N\C12CC3CC(CC(C3)C1)C2)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C27H24Cl3N5/c28-20-3-1-19(2-4-20)25-11-23(34-35(25)24-6-5-21(29)10-22(24)30)26(32-15-31)33-27-12-16-7-17(13-27)9-18(8-16)14-27/h1-6,10-11,16-18H,7-9,12-14H2,(H,32,33)
InChIKeyVGNMOLLBQIKSRE-UHFFFAOYSA-N
MW524.88 g/mol
LogP7.29
Rot. Bonds4

About N'-(1-adamantyl)-5-(4-chlorophenyl)-N-cyano-1-(2,4-dichlorophenyl)pyrazole-3-carboximidamide

N'-(1-adamantyl)-5-(4-chlorophenyl)-N-cyano-1-(2,4-dichlorophenyl)pyrazole-3-carboximidamide (PubChem CID 118470036) has the molecular formula C27H24Cl3N5 and a molecular weight of 524.88 g/mol. Its IUPAC name is N'-(1-adamantyl)-5-(4-chlorophenyl)-N-cyano-1-(2,4-dichlorophenyl)pyrazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(1-adamantyl)-5-(4-chlorophenyl)-N-cyano-1-(2,4-dichlorophenyl)pyrazole-3-carboximidamide
PubChem CID118470036
Molecular FormulaC27H24Cl3N5
Molecular Weight524.88 g/mol
Exact Mass523.11
IUPAC NameN'-(1-adamantyl)-5-(4-chlorophenyl)-N-cyano-1-(2,4-dichlorophenyl)pyrazole-3-carboximidamide
SMILESN#CN/C(=N\C12CC3CC(CC(C3)C1)C2)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C27H24Cl3N5/c28-20-3-1-19(2-4-20)25-11-23(34-35(25)24-6-5-21(29)10-22(24)30)26(32-15-31)33-27-12-16-7-17(13-27)9-18(8-16)14-27/h1-6,10-11,16-18H,7-9,12-14H2,(H,32,33)
InChIKeyVGNMOLLBQIKSRE-UHFFFAOYSA-N
XLogP7.29
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.88
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of N'-(1-adamantyl)-5-(4-chlorophenyl)-N-cyano-1-(2,4-dichlorophenyl)pyrazole-3-carboximidamide?
The IUPAC name of N'-(1-adamantyl)-5-(4-chlorophenyl)-N-cyano-1-(2,4-dichlorophenyl)pyrazole-3-carboximidamide (CID 118470036) is N'-(1-adamantyl)-5-(4-chlorophenyl)-N-cyano-1-(2,4-dichlorophenyl)pyrazole-3-carboximidamide.
What is the SMILES notation for N'-(1-adamantyl)-5-(4-chlorophenyl)-N-cyano-1-(2,4-dichlorophenyl)pyrazole-3-carboximidamide?
The canonical SMILES for N'-(1-adamantyl)-5-(4-chlorophenyl)-N-cyano-1-(2,4-dichlorophenyl)pyrazole-3-carboximidamide is N#CN/C(=N\C12CC3CC(CC(C3)C1)C2)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of N'-(1-adamantyl)-5-(4-chlorophenyl)-N-cyano-1-(2,4-dichlorophenyl)pyrazole-3-carboximidamide?
The InChIKey is VGNMOLLBQIKSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl3N5/c28-20-3-1-19(2-4-20)25-11-23(34-35(25)24-6-5-21(29)10-22(24)30)26(32-15-31)33-27-12-16-7-17(13-27)9-18(8-16)14-27/h1-6,10-11,16-18H,7-9,12-14H2,(H,32,33).
What are the key properties of N'-(1-adamantyl)-5-(4-chlorophenyl)-N-cyano-1-(2,4-dichlorophenyl)pyrazole-3-carboximidamide?
N'-(1-adamantyl)-5-(4-chlorophenyl)-N-cyano-1-(2,4-dichlorophenyl)pyrazole-3-carboximidamide has a molecular weight of 524.88 g/mol, XLogP of 7.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-adamantyl)-5-(4-chlorophenyl)-N-cyano-1-(2,4-dichlorophenyl)pyrazole-3-carboximidamide is sourced from PubChem (CID 118470036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).