(2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

C20H27N4O+ — CID 8754342

IUPAC(2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1NC(=O)[C@@H](C)[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C20H26N4O/c1-14-19(15(2)23(4)22-14)21-20(25)16(3)24-12-10-18(11-13-24)17-8-6-5-7-9-17/h5-10,16H,11-13H2,1-4H3,(H,21,25)/p+1/t16-/m1/s1
InChIKeyVINHBMZHDDZRSH-MRXNPFEDSA-O
MW339.46 g/mol
LogP1.74
Rot. Bonds4

About (2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

(2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 8754342) has the molecular formula C20H27N4O+ and a molecular weight of 339.46 g/mol. Its IUPAC name is (2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID8754342
Molecular FormulaC20H27N4O+
Molecular Weight339.46 g/mol
Exact Mass339.22
IUPAC Name(2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1NC(=O)[C@@H](C)[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C20H26N4O/c1-14-19(15(2)23(4)22-14)21-20(25)16(3)24-12-10-18(11-13-24)17-8-6-5-7-9-17/h5-10,16H,11-13H2,1-4H3,(H,21,25)/p+1/t16-/m1/s1
InChIKeyVINHBMZHDDZRSH-MRXNPFEDSA-O
XLogP1.74
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(2,6-dichlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 9495059
(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8596463
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 9495171
(2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8549299
(2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 8759089
(2S)-N-(3-chloro-4-cyanophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 9495238
2-(4-phenylpiperazin-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 17395059
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 8512960
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8845102
1-[(2S)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanoyl]imidazolidin-2-one
CID 8754338
2-amino-3-phenyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 61252081
(2R)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8752448

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of (2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 8754342) is (2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for (2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1NC(=O)[C@@H](C)[NH+]1CC=C(c2ccccc2)CC1.
What is the InChIKey of (2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is VINHBMZHDDZRSH-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H26N4O/c1-14-19(15(2)23(4)22-14)21-20(25)16(3)24-12-10-18(11-13-24)17-8-6-5-7-9-17/h5-10,16H,11-13H2,1-4H3,(H,21,25)/p+1/t16-/m1/s1.
What are the key properties of (2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
(2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 339.46 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 8754342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).