N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3,5-dimethylpyrazole-4-carboxamide

C26H26FN7O — CID 39003067

IUPACN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N
InChIInChI=1S/C26H26FN7O/c1-17-24(18(2)33(31-17)16-19-7-4-3-5-8-19)26(35)30-14-6-9-23-22(15-28)25(29)34(32-23)21-12-10-20(27)11-13-21/h3-5,7-8,10-13H,6,9,14,16,29H2,1-2H3,(H,30,35)
InChIKeyYKPXYFLVJOILQS-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.69
Rot. Bonds8

About N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3,5-dimethylpyrazole-4-carboxamide

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 39003067) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3,5-dimethylpyrazole-4-carboxamide
PubChem CID39003067
Molecular FormulaC26H26FN7O
Molecular Weight471.54 g/mol
Exact Mass471.22
IUPAC NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N
InChIInChI=1S/C26H26FN7O/c1-17-24(18(2)33(31-17)16-19-7-4-3-5-8-19)26(35)30-14-6-9-23-22(15-28)25(29)34(32-23)21-12-10-20(27)11-13-21/h3-5,7-8,10-13H,6,9,14,16,29H2,1-2H3,(H,30,35)
InChIKeyYKPXYFLVJOILQS-UHFFFAOYSA-N
XLogP3.69
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.69
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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Launch Full Analysis

Related Compounds

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 38307287
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methylquinoline-4-carboxamide
CID 38307462
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-phenylpyrazol-3-yl)propyl]-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55636675
3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine
CID 111823385
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55911854
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]-1-methylindole-2-carboxamide
CID 55910719
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
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]-5-(4-fluorophenyl)furan-2-carboxamide
CID 39003043
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methoxybenzamide
CID 38784665

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3,5-dimethylpyrazole-4-carboxamide (CID 39003067) is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N.
What is the InChIKey of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is YKPXYFLVJOILQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O/c1-17-24(18(2)33(31-17)16-19-7-4-3-5-8-19)26(35)30-14-6-9-23-22(15-28)25(29)34(32-23)21-12-10-20(27)11-13-21/h3-5,7-8,10-13H,6,9,14,16,29H2,1-2H3,(H,30,35).
What are the key properties of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3,5-dimethylpyrazole-4-carboxamide?
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 471.54 g/mol, XLogP of 3.69, 8 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]-1-benzyl-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 39003067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).