N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide

C23H23FN6O3S — CID 55653317

IUPACN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
SMILESN#Cc1c(CCCNC(=O)c2ccc(N3CCCS3(=O)=O)cc2)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C23H23FN6O3S/c24-17-6-10-19(11-7-17)30-22(26)20(15-25)21(28-30)3-1-12-27-23(31)16-4-8-18(9-5-16)29-13-2-14-34(29,32)33/h4-11H,1-3,12-14,26H2,(H,27,31)
InChIKeyJYRZQVNOASKQKU-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.37
Rot. Bonds7

About N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide (PubChem CID 55653317) has the molecular formula C23H23FN6O3S and a molecular weight of 482.54 g/mol. Its IUPAC name is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
PubChem CID55653317
Molecular FormulaC23H23FN6O3S
Molecular Weight482.54 g/mol
Exact Mass482.15
IUPAC NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
SMILESN#Cc1c(CCCNC(=O)c2ccc(N3CCCS3(=O)=O)cc2)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C23H23FN6O3S/c24-17-6-10-19(11-7-17)30-22(26)20(15-25)21(28-30)3-1-12-27-23(31)16-4-8-18(9-5-16)29-13-2-14-34(29,32)33/h4-11H,1-3,12-14,26H2,(H,27,31)
InChIKeyJYRZQVNOASKQKU-UHFFFAOYSA-N
XLogP2.37
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-oxopropyl]-4-tert-butylbenzamide
CID 39022911
N-[4-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 39003115
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 38772367
3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid
CID 122019327
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-6-(dimethylamino)pyridazine-3-carboxamide
CID 56512601
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-(4-fluorophenyl)furan-2-carboxamide
CID 39003043
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide
CID 55653320
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55853502
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1,3-benzodioxole-4-carboxamide
CID 55835323
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-chloro-4-ethoxy-5-methoxybenzamide
CID 39002797
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-5-sulfamoylbenzamide
CID 38307243
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 38307287

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide (CID 55653317) is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide.
What is the SMILES notation for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The canonical SMILES for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide is N#Cc1c(CCCNC(=O)c2ccc(N3CCCS3(=O)=O)cc2)nn(-c2ccc(F)cc2)c1N.
What is the InChIKey of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
The InChIKey is JYRZQVNOASKQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3S/c24-17-6-10-19(11-7-17)30-22(26)20(15-25)21(28-30)3-1-12-27-23(31)16-4-8-18(9-5-16)29-13-2-14-34(29,32)33/h4-11H,1-3,12-14,26H2,(H,27,31).
What are the key properties of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide?
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide has a molecular weight of 482.54 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide is sourced from PubChem (CID 55653317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).