4-[[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylcarbamoyl]amino]butanoic acid

C18H23FN4O3 — CID 122021510

IUPAC4-[[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylcarbamoyl]amino]butanoic acid
SMILESCN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)NCCCC(=O)O
InChIInChI=1S/C18H23FN4O3/c1-23(18(26)20-9-3-8-17(24)25)10-4-7-15-12-16(22-21-15)13-5-2-6-14(19)11-13/h2,5-6,11-12H,3-4,7-10H2,1H3,(H,20,26)(H,21,22)(H,24,25)
InChIKeyPMNGPOJLASGMNX-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.65
Rot. Bonds9

About 4-[[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylcarbamoyl]amino]butanoic acid

4-[[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylcarbamoyl]amino]butanoic acid (PubChem CID 122021510) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is 4-[[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylcarbamoyl]amino]butanoic acid
PubChem CID122021510
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC Name4-[[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylcarbamoyl]amino]butanoic acid
SMILESCN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)NCCCC(=O)O
InChIInChI=1S/C18H23FN4O3/c1-23(18(26)20-9-3-8-17(24)25)10-4-7-15-12-16(22-21-15)13-5-2-6-14(19)11-13/h2,5-6,11-12H,3-4,7-10H2,1H3,(H,20,26)(H,21,22)(H,24,25)
InChIKeyPMNGPOJLASGMNX-UHFFFAOYSA-N
XLogP2.65
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylcarbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylcarbamoyl]amino]butanoic acid (CID 122021510) is 4-[[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylcarbamoyl]amino]butanoic acid is CN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylcarbamoyl]amino]butanoic acid?
The InChIKey is PMNGPOJLASGMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3/c1-23(18(26)20-9-3-8-17(24)25)10-4-7-15-12-16(22-21-15)13-5-2-6-14(19)11-13/h2,5-6,11-12H,3-4,7-10H2,1H3,(H,20,26)(H,21,22)(H,24,25).
What are the key properties of 4-[[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylcarbamoyl]amino]butanoic acid?
4-[[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylcarbamoyl]amino]butanoic acid has a molecular weight of 362.41 g/mol, XLogP of 2.65, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 122021510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).