3-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-5-carboxamide

C25H30FN4O+ — CID 7414581

IUPAC3-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-5-carboxamide
SMILESC[C@H]1CCCC[NH+]1CCCNC(=O)c1cc(-c2ccc(F)cc2)nn1-c1ccccc1
InChIInChI=1S/C25H29FN4O/c1-19-8-5-6-16-29(19)17-7-15-27-25(31)24-18-23(20-11-13-21(26)14-12-20)28-30(24)22-9-3-2-4-10-22/h2-4,9-14,18-19H,5-8,15-17H2,1H3,(H,27,31)/p+1/t19-/m0/s1
InChIKeyJSIVQULMHAIBJE-IBGZPJMESA-O
MW421.54 g/mol
LogP3.26
Rot. Bonds7

About 3-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-5-carboxamide

3-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-5-carboxamide (PubChem CID 7414581) has the molecular formula C25H30FN4O+ and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-5-carboxamide
PubChem CID7414581
Molecular FormulaC25H30FN4O+
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name3-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-5-carboxamide
SMILESC[C@H]1CCCC[NH+]1CCCNC(=O)c1cc(-c2ccc(F)cc2)nn1-c1ccccc1
InChIInChI=1S/C25H29FN4O/c1-19-8-5-6-16-29(19)17-7-15-27-25(31)24-18-23(20-11-13-21(26)14-12-20)28-30(24)22-9-3-2-4-10-22/h2-4,9-14,18-19H,5-8,15-17H2,1H3,(H,27,31)/p+1/t19-/m0/s1
InChIKeyJSIVQULMHAIBJE-IBGZPJMESA-O
XLogP3.26
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.26
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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Related Compounds

N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(1-methylpyrrol-2-yl)-1-phenylpyrazole-5-carboxamide
CID 7328047
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 9472874
3,5-dimethyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-4-carboxamide
CID 9473008
3-(4-fluorophenyl)-1-(3-methylphenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)pyrazole-5-carboxamide
CID 7499258
N-(3,3-diphenylpropyl)-3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 5199691
2-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]quinoline-4-carboxamide
CID 4519108
3-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 42755174
N-butyl-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide
CID 4005043
3-(4-fluorophenyl)-N-(2-methoxyethyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 4558582
3-(3,4-dimethylphenyl)-N-pentyl-1-phenylpyrazole-5-carboxamide
CID 4274555
1-(4-methylphenyl)-N-pentyl-3-phenylpyrazole-5-carboxamide
CID 42754567
N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3911082

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-5-carboxamide (CID 7414581) is 3-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-5-carboxamide is C[C@H]1CCCC[NH+]1CCCNC(=O)c1cc(-c2ccc(F)cc2)nn1-c1ccccc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-5-carboxamide?
The InChIKey is JSIVQULMHAIBJE-IBGZPJMESA-O. The full InChI is InChI=1S/C25H29FN4O/c1-19-8-5-6-16-29(19)17-7-15-27-25(31)24-18-23(20-11-13-21(26)14-12-20)28-30(24)22-9-3-2-4-10-22/h2-4,9-14,18-19H,5-8,15-17H2,1H3,(H,27,31)/p+1/t19-/m0/s1.
What are the key properties of 3-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-5-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 7414581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).