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

C21H18FN5O3 — CID 55835323

IUPACN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1,3-benzodioxole-4-carboxamide
SMILESN#Cc1c(CCCNC(=O)c2cccc3c2OCO3)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C21H18FN5O3/c22-13-6-8-14(9-7-13)27-20(24)16(11-23)17(26-27)4-2-10-25-21(28)15-3-1-5-18-19(15)30-12-29-18/h1,3,5-9H,2,4,10,12,24H2,(H,25,28)
InChIKeyYWYAYWCOWGLPJZ-UHFFFAOYSA-N
MW407.41 g/mol
LogP2.56
Rot. Bonds6

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

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 55835323) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1,3-benzodioxole-4-carboxamide
PubChem CID55835323
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1,3-benzodioxole-4-carboxamide
SMILESN#Cc1c(CCCNC(=O)c2cccc3c2OCO3)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C21H18FN5O3/c22-13-6-8-14(9-7-13)27-20(24)16(11-23)17(26-27)4-2-10-25-21(28)15-3-1-5-18-19(15)30-12-29-18/h1,3,5-9H,2,4,10,12,24H2,(H,25,28)
InChIKeyYWYAYWCOWGLPJZ-UHFFFAOYSA-N
XLogP2.56
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1,3-benzodioxole-4-carboxamide with MolForge

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Related Compounds

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-9H-xanthene-9-carboxamide
CID 39022160
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]-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]-2-methyl-5-sulfamoylbenzamide
CID 38307243
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]-2-methoxybenzamide
CID 38784665
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-chloro-2-methoxybenzamide
CID 39022902
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-(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]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1,3-benzodioxole-4-carboxamide (CID 55835323) is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1,3-benzodioxole-4-carboxamide is N#Cc1c(CCCNC(=O)c2cccc3c2OCO3)nn(-c2ccc(F)cc2)c1N.
What is the InChIKey of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is YWYAYWCOWGLPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3/c22-13-6-8-14(9-7-13)27-20(24)16(11-23)17(26-27)4-2-10-25-21(28)15-3-1-5-18-19(15)30-12-29-18/h1,3,5-9H,2,4,10,12,24H2,(H,25,28).
What are the key properties of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1,3-benzodioxole-4-carboxamide?
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 407.41 g/mol, XLogP of 2.56, 6 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]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 55835323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).