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

C21H31N4O+ — CID 9473008

IUPAC3,5-dimethyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)NCCC[NH+]1CCCC[C@@H]1C
InChIInChI=1S/C21H30N4O/c1-16-10-7-8-14-24(16)15-9-13-22-21(26)20-17(2)23-25(18(20)3)19-11-5-4-6-12-19/h4-6,11-12,16H,7-10,13-15H2,1-3H3,(H,22,26)/p+1/t16-/m0/s1
InChIKeyIQRWFETUKAIWKT-INIZCTEOSA-O
MW355.51 g/mol
LogP2.07
Rot. Bonds6

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

3,5-dimethyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 9473008) has the molecular formula C21H31N4O+ and a molecular weight of 355.51 g/mol. Its IUPAC name is 3,5-dimethyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-4-carboxamide
PubChem CID9473008
Molecular FormulaC21H31N4O+
Molecular Weight355.51 g/mol
Exact Mass355.25
IUPAC Name3,5-dimethyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)NCCC[NH+]1CCCC[C@@H]1C
InChIInChI=1S/C21H30N4O/c1-16-10-7-8-14-24(16)15-9-13-22-21(26)20-17(2)23-25(18(20)3)19-11-5-4-6-12-19/h4-6,11-12,16H,7-10,13-15H2,1-3H3,(H,22,26)/p+1/t16-/m0/s1
InChIKeyIQRWFETUKAIWKT-INIZCTEOSA-O
XLogP2.07
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 52.07
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-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 9472874
N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(1-methylpyrrol-2-yl)-1-phenylpyrazole-5-carboxamide
CID 7328047
3-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-5-carboxamide
CID 7414581
N-cycloheptyl-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 9268507
N-[3-(2-methoxyethoxy)propyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 134029697
N-(2-aminoethyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119382148
3,5-dimethyl-N-(4-methylpentyl)-1-phenylpyrazole-4-carboxamide
CID 33076349
3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide
CID 13170727
3,5-dimethyl-1-phenyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 9142977
N-(3-aminobutyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119494999
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477685
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477748

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-4-carboxamide (CID 9473008) is 3,5-dimethyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-4-carboxamide is Cc1nn(-c2ccccc2)c(C)c1C(=O)NCCC[NH+]1CCCC[C@@H]1C.
What is the InChIKey of 3,5-dimethyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is IQRWFETUKAIWKT-INIZCTEOSA-O. The full InChI is InChI=1S/C21H30N4O/c1-16-10-7-8-14-24(16)15-9-13-22-21(26)20-17(2)23-25(18(20)3)19-11-5-4-6-12-19/h4-6,11-12,16H,7-10,13-15H2,1-3H3,(H,22,26)/p+1/t16-/m0/s1.
What are the key properties of 3,5-dimethyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-4-carboxamide?
3,5-dimethyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 355.51 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 9473008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).