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

C19H23ClN6O — CID 11417807

IUPACN'-butyl-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
SMILESCCCC/N=C(\NC#N)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C19H23ClN6O/c1-2-3-10-22-19(23-13-21)26-12-16(25-11-4-5-17(25)27)18(24-26)14-6-8-15(20)9-7-14/h6-9,16H,2-5,10-12H2,1H3,(H,22,23)
InChIKeyNRHQPCYXBJGRSY-UHFFFAOYSA-N
MW386.89 g/mol
LogP2.58
Rot. Bonds5

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

N'-butyl-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 11417807) has the molecular formula C19H23ClN6O and a molecular weight of 386.89 g/mol. Its IUPAC name is N'-butyl-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN'-butyl-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
PubChem CID11417807
Molecular FormulaC19H23ClN6O
Molecular Weight386.89 g/mol
Exact Mass386.16
IUPAC NameN'-butyl-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
SMILESCCCC/N=C(\NC#N)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C19H23ClN6O/c1-2-3-10-22-19(23-13-21)26-12-16(25-11-4-5-17(25)27)18(24-26)14-6-8-15(20)9-7-14/h6-9,16H,2-5,10-12H2,1H3,(H,22,23)
InChIKeyNRHQPCYXBJGRSY-UHFFFAOYSA-N
XLogP2.58
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.89
LogP ≤ 52.58
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 N'-butyl-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N'-butyl-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (CID 11417807) is N'-butyl-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N'-butyl-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N'-butyl-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is CCCC/N=C(\NC#N)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of N'-butyl-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is NRHQPCYXBJGRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O/c1-2-3-10-22-19(23-13-21)26-12-16(25-11-4-5-17(25)27)18(24-26)14-6-8-15(20)9-7-14/h6-9,16H,2-5,10-12H2,1H3,(H,22,23).
What are the key properties of N'-butyl-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
N'-butyl-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 386.89 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 11417807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).