5-(4-chlorophenyl)-N-cyano-N'-hexyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide

C21H27ClN6O — CID 142988251

IUPAC5-(4-chlorophenyl)-N-cyano-N'-hexyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
SMILESCCCCCC/N=C(\NC#N)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C21H27ClN6O/c1-2-3-4-5-12-24-21(25-15-23)28-14-18(27-13-6-7-19(27)29)20(26-28)16-8-10-17(22)11-9-16/h8-11,18H,2-7,12-14H2,1H3,(H,24,25)
InChIKeySAZHSYCPGSLVMY-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.36
Rot. Bonds7

About 5-(4-chlorophenyl)-N-cyano-N'-hexyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide

5-(4-chlorophenyl)-N-cyano-N'-hexyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988251) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-cyano-N'-hexyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-cyano-N'-hexyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
PubChem CID142988251
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC Name5-(4-chlorophenyl)-N-cyano-N'-hexyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
SMILESCCCCCC/N=C(\NC#N)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C21H27ClN6O/c1-2-3-4-5-12-24-21(25-15-23)28-14-18(27-13-6-7-19(27)29)20(26-28)16-8-10-17(22)11-9-16/h8-11,18H,2-7,12-14H2,1H3,(H,24,25)
InChIKeySAZHSYCPGSLVMY-UHFFFAOYSA-N
XLogP3.36
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-(4-chlorophenyl)-N-cyano-N'-hexyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N-cyano-N'-hexyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (CID 142988251) is 5-(4-chlorophenyl)-N-cyano-N'-hexyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-cyano-N'-hexyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-cyano-N'-hexyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is CCCCCC/N=C(\NC#N)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N-cyano-N'-hexyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is SAZHSYCPGSLVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O/c1-2-3-4-5-12-24-21(25-15-23)28-14-18(27-13-6-7-19(27)29)20(26-28)16-8-10-17(22)11-9-16/h8-11,18H,2-7,12-14H2,1H3,(H,24,25).
What are the key properties of 5-(4-chlorophenyl)-N-cyano-N'-hexyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N-cyano-N'-hexyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 414.94 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-cyano-N'-hexyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).