N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide

C25H29FN4O2 — CID 55976193

IUPACN-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cccc(C(=O)N(C)CCCCCc2cc(-c3cccc(F)c3)n[nH]2)c1
InChIInChI=1S/C25H29FN4O2/c1-3-24(31)27-21-13-8-10-19(16-21)25(32)30(2)14-6-4-5-12-22-17-23(29-28-22)18-9-7-11-20(26)15-18/h7-11,13,15-17H,3-6,12,14H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyFBUIJEGDSJBTRL-UHFFFAOYSA-N
MW436.53 g/mol
LogP5.05
Rot. Bonds10

About N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide

N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide (PubChem CID 55976193) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide.

Molecular Properties

Compound NameN-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide
PubChem CID55976193
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC NameN-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cccc(C(=O)N(C)CCCCCc2cc(-c3cccc(F)c3)n[nH]2)c1
InChIInChI=1S/C25H29FN4O2/c1-3-24(31)27-21-13-8-10-19(16-21)25(32)30(2)14-6-4-5-12-22-17-23(29-28-22)18-9-7-11-20(26)15-18/h7-11,13,15-17H,3-6,12,14H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyFBUIJEGDSJBTRL-UHFFFAOYSA-N
XLogP5.05
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.05
H-Bond Donors ≤ 52
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 N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide?
The IUPAC name of N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide (CID 55976193) is N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide.
What is the SMILES notation for N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide?
The canonical SMILES for N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide is CCC(=O)Nc1cccc(C(=O)N(C)CCCCCc2cc(-c3cccc(F)c3)n[nH]2)c1.
What is the InChIKey of N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide?
The InChIKey is FBUIJEGDSJBTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-3-24(31)27-21-13-8-10-19(16-21)25(32)30(2)14-6-4-5-12-22-17-23(29-28-22)18-9-7-11-20(26)15-18/h7-11,13,15-17H,3-6,12,14H2,1-2H3,(H,27,31)(H,28,29).
What are the key properties of N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide?
N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide has a molecular weight of 436.53 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-(propanoylamino)benzamide is sourced from PubChem (CID 55976193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).