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

C23H23ClN6O — CID 142680610

IUPAC5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\CCc1ccccc1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H23ClN6O/c24-19-10-8-18(9-11-19)22-20(29-14-4-7-21(29)31)15-30(28-22)23(27-16-25)26-13-12-17-5-2-1-3-6-17/h1-3,5-6,8-11,20H,4,7,12-15H2,(H,26,27)
InChIKeyNNYYPVOROJNZTB-UHFFFAOYSA-N
MW434.93 g/mol
LogP3.02
Rot. Bonds5

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

5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142680610) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
PubChem CID142680610
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC Name5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESN#CN/C(=N\CCc1ccccc1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H23ClN6O/c24-19-10-8-18(9-11-19)22-20(29-14-4-7-21(29)31)15-30(28-22)23(27-16-25)26-13-12-17-5-2-1-3-6-17/h1-3,5-6,8-11,20H,4,7,12-15H2,(H,26,27)
InChIKeyNNYYPVOROJNZTB-UHFFFAOYSA-N
XLogP3.02
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 53.02
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 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide (CID 142680610) is 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\CCc1ccccc1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is NNYYPVOROJNZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O/c24-19-10-8-18(9-11-19)22-20(29-14-4-7-21(29)31)15-30(28-22)23(27-16-25)26-13-12-17-5-2-1-3-6-17/h1-3,5-6,8-11,20H,4,7,12-15H2,(H,26,27).
What are the key properties of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 434.93 g/mol, XLogP of 3.02, 5 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'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142680610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).