4-[[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]butanoic acid

C17H21FN4O3 — CID 122091567

IUPAC4-[[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]butanoic acid
SMILESCCCc1c(NC(=O)NCCCC(=O)O)cnn1-c1ccc(F)cc1
InChIInChI=1S/C17H21FN4O3/c1-2-4-15-14(21-17(25)19-10-3-5-16(23)24)11-20-22(15)13-8-6-12(18)7-9-13/h6-9,11H,2-5,10H2,1H3,(H,23,24)(H2,19,21,25)
InChIKeyYARPDDUTAVGFRI-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.95
Rot. Bonds8

About 4-[[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]butanoic acid

4-[[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]butanoic acid (PubChem CID 122091567) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 4-[[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]butanoic acid
PubChem CID122091567
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name4-[[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]butanoic acid
SMILESCCCc1c(NC(=O)NCCCC(=O)O)cnn1-c1ccc(F)cc1
InChIInChI=1S/C17H21FN4O3/c1-2-4-15-14(21-17(25)19-10-3-5-16(23)24)11-20-22(15)13-8-6-12(18)7-9-13/h6-9,11H,2-5,10H2,1H3,(H,23,24)(H2,19,21,25)
InChIKeyYARPDDUTAVGFRI-UHFFFAOYSA-N
XLogP2.95
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(3-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]propanoic acid
CID 122089630
tert-butyl N-[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamate
CID 86775149
4-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoylamino]butanoic acid
CID 122087341
4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]butanoic acid
CID 122075911
3-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 119176883
4-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoylamino]butanoic acid
CID 122091546
4-methyl-4-[[1-(3-methylphenyl)-5-propylpyrazol-4-yl]carbamoylamino]pentanoic acid
CID 122091735
4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid
CID 79766348
7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965
4-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]butanoic acid
CID 119352643
3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid
CID 122019327
N-(3-aminopropyl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119406144

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]butanoic acid (CID 122091567) is 4-[[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]butanoic acid is CCCc1c(NC(=O)NCCCC(=O)O)cnn1-c1ccc(F)cc1.
What is the InChIKey of 4-[[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]butanoic acid?
The InChIKey is YARPDDUTAVGFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-2-4-15-14(21-17(25)19-10-3-5-16(23)24)11-20-22(15)13-8-6-12(18)7-9-13/h6-9,11H,2-5,10H2,1H3,(H,23,24)(H2,19,21,25).
What are the key properties of 4-[[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]butanoic acid?
4-[[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]butanoic acid has a molecular weight of 348.38 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122091567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).