N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(1-methylpyrrol-2-yl)-1-phenylpyrazole-5-carboxamide

C24H32N5O+ — CID 7328047

IUPACN-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(1-methylpyrrol-2-yl)-1-phenylpyrazole-5-carboxamide
SMILESC[C@@H]1CCCC[NH+]1CCCNC(=O)c1cc(-c2cccn2C)nn1-c1ccccc1
InChIInChI=1S/C24H31N5O/c1-19-10-6-7-16-28(19)17-9-14-25-24(30)23-18-21(22-13-8-15-27(22)2)26-29(23)20-11-4-3-5-12-20/h3-5,8,11-13,15,18-19H,6-7,9-10,14,16-17H2,1-2H3,(H,25,30)/p+1/t19-/m1/s1
InChIKeyXAGMQBCTKHPQSO-LJQANCHMSA-O
MW406.55 g/mol
LogP2.45
Rot. Bonds7

About N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(1-methylpyrrol-2-yl)-1-phenylpyrazole-5-carboxamide

N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(1-methylpyrrol-2-yl)-1-phenylpyrazole-5-carboxamide (PubChem CID 7328047) has the molecular formula C24H32N5O+ and a molecular weight of 406.55 g/mol. Its IUPAC name is N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(1-methylpyrrol-2-yl)-1-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(1-methylpyrrol-2-yl)-1-phenylpyrazole-5-carboxamide
PubChem CID7328047
Molecular FormulaC24H32N5O+
Molecular Weight406.55 g/mol
Exact Mass406.26
IUPAC NameN-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(1-methylpyrrol-2-yl)-1-phenylpyrazole-5-carboxamide
SMILESC[C@@H]1CCCC[NH+]1CCCNC(=O)c1cc(-c2cccn2C)nn1-c1ccccc1
InChIInChI=1S/C24H31N5O/c1-19-10-6-7-16-28(19)17-9-14-25-24(30)23-18-21(22-13-8-15-27(22)2)26-29(23)20-11-4-3-5-12-20/h3-5,8,11-13,15,18-19H,6-7,9-10,14,16-17H2,1-2H3,(H,25,30)/p+1/t19-/m1/s1
InChIKeyXAGMQBCTKHPQSO-LJQANCHMSA-O
XLogP2.45
TPSA56.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-1-phenylpyrazole-5-carboxamide
CID 7414581
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
N-(3,3-diphenylpropyl)-1-(4-methoxyphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 4266680
1-(3-chlorophenyl)-3-(1-methylpyrrol-2-yl)-N-pentylpyrazole-5-carboxamide
CID 4301084
N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 42759024
1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)-N-pentylpyrazole-5-carboxamide
CID 3517534
3-(1-methylpyrrol-2-yl)-1-phenyl-N,N-di(propan-2-yl)pyrazole-5-carboxamide
CID 42759279
1-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 42759487
1-(4-chlorophenyl)-N-(2-methoxyethyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 42758788
1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 4316534
1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
CID 5029011

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(1-methylpyrrol-2-yl)-1-phenylpyrazole-5-carboxamide?
The IUPAC name of N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(1-methylpyrrol-2-yl)-1-phenylpyrazole-5-carboxamide (CID 7328047) is N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(1-methylpyrrol-2-yl)-1-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(1-methylpyrrol-2-yl)-1-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(1-methylpyrrol-2-yl)-1-phenylpyrazole-5-carboxamide is C[C@@H]1CCCC[NH+]1CCCNC(=O)c1cc(-c2cccn2C)nn1-c1ccccc1.
What is the InChIKey of N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(1-methylpyrrol-2-yl)-1-phenylpyrazole-5-carboxamide?
The InChIKey is XAGMQBCTKHPQSO-LJQANCHMSA-O. The full InChI is InChI=1S/C24H31N5O/c1-19-10-6-7-16-28(19)17-9-14-25-24(30)23-18-21(22-13-8-15-27(22)2)26-29(23)20-11-4-3-5-12-20/h3-5,8,11-13,15,18-19H,6-7,9-10,14,16-17H2,1-2H3,(H,25,30)/p+1/t19-/m1/s1.
What are the key properties of N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(1-methylpyrrol-2-yl)-1-phenylpyrazole-5-carboxamide?
N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(1-methylpyrrol-2-yl)-1-phenylpyrazole-5-carboxamide has a molecular weight of 406.55 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(1-methylpyrrol-2-yl)-1-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 7328047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).