5-(4-chlorophenyl)-N-(4-fluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

C22H25ClFN5O2S — CID 44608519

IUPAC5-(4-chlorophenyl)-N-(4-fluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESC/N=C(/NS(=O)(=O)N1CCC(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H25ClFN5O2S/c1-25-22(27-32(30,31)28-13-11-19(24)12-14-28)29-15-20(16-5-3-2-4-6-16)21(26-29)17-7-9-18(23)10-8-17/h2-10,19-20H,11-15H2,1H3,(H,25,27)
InChIKeyYKSOYOBAOKSFBF-UHFFFAOYSA-N
MW477.99 g/mol
LogP3.40
Rot. Bonds4

About 5-(4-chlorophenyl)-N-(4-fluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

5-(4-chlorophenyl)-N-(4-fluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 44608519) has the molecular formula C22H25ClFN5O2S and a molecular weight of 477.99 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(4-fluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-(4-fluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID44608519
Molecular FormulaC22H25ClFN5O2S
Molecular Weight477.99 g/mol
Exact Mass477.14
IUPAC Name5-(4-chlorophenyl)-N-(4-fluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESC/N=C(/NS(=O)(=O)N1CCC(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H25ClFN5O2S/c1-25-22(27-32(30,31)28-13-11-19(24)12-14-28)29-15-20(16-5-3-2-4-6-16)21(26-29)17-7-9-18(23)10-8-17/h2-10,19-20H,11-15H2,1H3,(H,25,27)
InChIKeyYKSOYOBAOKSFBF-UHFFFAOYSA-N
XLogP3.40
TPSA77.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-fluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N-(4-fluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 44608519) is 5-(4-chlorophenyl)-N-(4-fluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-(4-fluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-(4-fluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is C/N=C(/NS(=O)(=O)N1CCC(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N-(4-fluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is YKSOYOBAOKSFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O2S/c1-25-22(27-32(30,31)28-13-11-19(24)12-14-28)29-15-20(16-5-3-2-4-6-16)21(26-29)17-7-9-18(23)10-8-17/h2-10,19-20H,11-15H2,1H3,(H,25,27).
What are the key properties of 5-(4-chlorophenyl)-N-(4-fluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N-(4-fluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 477.99 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-(4-fluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 44608519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).