5-(4-chlorophenyl)-N'-(2-hydroxyethyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidamide

C23H28ClN5O3S — CID 22267396

IUPAC5-(4-chlorophenyl)-N'-(2-hydroxyethyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidamide
SMILESO=S(=O)(N/C(=N/CCO)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)N1CCCCC1
InChIInChI=1S/C23H28ClN5O3S/c24-20-11-9-19(10-12-20)22-21(18-7-3-1-4-8-18)17-29(26-22)23(25-13-16-30)27-33(31,32)28-14-5-2-6-15-28/h1,3-4,7-12,21,30H,2,5-6,13-17H2,(H,25,27)
InChIKeyFEYQZQYHFDDQAL-UHFFFAOYSA-N
MW490.03 g/mol
LogP2.81
Rot. Bonds6

About 5-(4-chlorophenyl)-N'-(2-hydroxyethyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidamide

5-(4-chlorophenyl)-N'-(2-hydroxyethyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 22267396) has the molecular formula C23H28ClN5O3S and a molecular weight of 490.03 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N'-(2-hydroxyethyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N'-(2-hydroxyethyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID22267396
Molecular FormulaC23H28ClN5O3S
Molecular Weight490.03 g/mol
Exact Mass489.16
IUPAC Name5-(4-chlorophenyl)-N'-(2-hydroxyethyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidamide
SMILESO=S(=O)(N/C(=N/CCO)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)N1CCCCC1
InChIInChI=1S/C23H28ClN5O3S/c24-20-11-9-19(10-12-20)22-21(18-7-3-1-4-8-18)17-29(26-22)23(25-13-16-30)27-33(31,32)28-14-5-2-6-15-28/h1,3-4,7-12,21,30H,2,5-6,13-17H2,(H,25,27)
InChIKeyFEYQZQYHFDDQAL-UHFFFAOYSA-N
XLogP2.81
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'-(2-hydroxyethyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N'-(2-hydroxyethyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidamide (CID 22267396) is 5-(4-chlorophenyl)-N'-(2-hydroxyethyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N'-(2-hydroxyethyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N'-(2-hydroxyethyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidamide is O=S(=O)(N/C(=N/CCO)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)N1CCCCC1.
What is the InChIKey of 5-(4-chlorophenyl)-N'-(2-hydroxyethyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is FEYQZQYHFDDQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O3S/c24-20-11-9-19(10-12-20)22-21(18-7-3-1-4-8-18)17-29(26-22)23(25-13-16-30)27-33(31,32)28-14-5-2-6-15-28/h1,3-4,7-12,21,30H,2,5-6,13-17H2,(H,25,27).
What are the key properties of 5-(4-chlorophenyl)-N'-(2-hydroxyethyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N'-(2-hydroxyethyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 490.03 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N'-(2-hydroxyethyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 22267396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).