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

C20H25ClN6O — CID 142988265

IUPAC5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-pentyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCCCCC/N=C(\NC#N)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C20H25ClN6O/c1-2-3-4-11-23-20(24-14-22)27-13-17(26-12-5-6-18(26)28)19(25-27)15-7-9-16(21)10-8-15/h7-10,17H,2-6,11-13H2,1H3,(H,23,24)
InChIKeyJBYQGUPGBXNBSW-UHFFFAOYSA-N
MW400.91 g/mol
LogP2.97
Rot. Bonds6

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

5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-pentyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988265) has the molecular formula C20H25ClN6O and a molecular weight of 400.91 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-pentyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-pentyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID142988265
Molecular FormulaC20H25ClN6O
Molecular Weight400.91 g/mol
Exact Mass400.18
IUPAC Name5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-pentyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCCCCC/N=C(\NC#N)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C20H25ClN6O/c1-2-3-4-11-23-20(24-14-22)27-13-17(26-12-5-6-18(26)28)19(25-27)15-7-9-16(21)10-8-15/h7-10,17H,2-6,11-13H2,1H3,(H,23,24)
InChIKeyJBYQGUPGBXNBSW-UHFFFAOYSA-N
XLogP2.97
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.97
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-4-(2-oxopyrrolidin-1-yl)-N'-pentyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-pentyl-3,4-dihydropyrazole-2-carboximidamide (CID 142988265) is 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-pentyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-pentyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-pentyl-3,4-dihydropyrazole-2-carboximidamide is CCCCC/N=C(\NC#N)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-pentyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is JBYQGUPGBXNBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O/c1-2-3-4-11-23-20(24-14-22)27-13-17(26-12-5-6-18(26)28)19(25-27)15-7-9-16(21)10-8-15/h7-10,17H,2-6,11-13H2,1H3,(H,23,24).
What are the key properties of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-pentyl-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-pentyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 400.91 g/mol, XLogP of 2.97, 6 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-4-(2-oxopyrrolidin-1-yl)-N'-pentyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).