3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid

C17H19FN6O3 — CID 122019327

IUPAC3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid
SMILESN#Cc1c(CCCNC(=O)NCCC(=O)O)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C17H19FN6O3/c18-11-3-5-12(6-4-11)24-16(20)13(10-19)14(23-24)2-1-8-21-17(27)22-9-7-15(25)26/h3-6H,1-2,7-9,20H2,(H,25,26)(H2,21,22,27)
InChIKeyFBOOEPPUAXEFNC-UHFFFAOYSA-N
MW374.38 g/mol
LogP1.17
Rot. Bonds8

About 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid

3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid (PubChem CID 122019327) has the molecular formula C17H19FN6O3 and a molecular weight of 374.38 g/mol. Its IUPAC name is 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid
PubChem CID122019327
Molecular FormulaC17H19FN6O3
Molecular Weight374.38 g/mol
Exact Mass374.15
IUPAC Name3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid
SMILESN#Cc1c(CCCNC(=O)NCCC(=O)O)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C17H19FN6O3/c18-11-3-5-12(6-4-11)24-16(20)13(10-19)14(23-24)2-1-8-21-17(27)22-9-7-15(25)26/h3-6H,1-2,7-9,20H2,(H,25,26)(H2,21,22,27)
InChIKeyFBOOEPPUAXEFNC-UHFFFAOYSA-N
XLogP1.17
TPSA146.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[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-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-(4-bromophenoxy)acetamide
CID 39002853
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-(4-fluorophenyl)furan-2-carboxamide
CID 39003043
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-propylguanidine
CID 111227471
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55853502
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)urea
CID 134006715
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]-9H-xanthene-9-carboxamide
CID 39022160
3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine
CID 111823385

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid (CID 122019327) is 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid is N#Cc1c(CCCNC(=O)NCCC(=O)O)nn(-c2ccc(F)cc2)c1N.
What is the InChIKey of 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid?
The InChIKey is FBOOEPPUAXEFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O3/c18-11-3-5-12(6-4-11)24-16(20)13(10-19)14(23-24)2-1-8-21-17(27)22-9-7-15(25)26/h3-6H,1-2,7-9,20H2,(H,25,26)(H2,21,22,27).
What are the key properties of 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid?
3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid has a molecular weight of 374.38 g/mol, XLogP of 1.17, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122019327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).