1-[5-(3-cyclobutyl-1-methylsulfonyl-1-phenylpyrazol-1-ium-4-yl)-2-pyridinyl]piperidine-4-carbonitrile

C25H28N5O2S+ — CID 126753187

IUPAC1-[5-(3-cyclobutyl-1-methylsulfonyl-1-phenylpyrazol-1-ium-4-yl)-2-pyridinyl]piperidine-4-carbonitrile
SMILESCS(=O)(=O)[N+]1(c2ccccc2)C=C(c2ccc(N3CCC(C#N)CC3)nc2)C(C2CCC2)=N1
InChIInChI=1S/C25H28N5O2S/c1-33(31,32)30(22-8-3-2-4-9-22)18-23(25(28-30)20-6-5-7-20)21-10-11-24(27-17-21)29-14-12-19(16-26)13-15-29/h2-4,8-11,17-20H,5-7,12-15H2,1H3/q+1
InChIKeyTYNHVLIVOIYRCM-UHFFFAOYSA-N
MW462.60 g/mol
LogP4.30
Rot. Bonds5

About 1-[5-(3-cyclobutyl-1-methylsulfonyl-1-phenylpyrazol-1-ium-4-yl)-2-pyridinyl]piperidine-4-carbonitrile

1-[5-(3-cyclobutyl-1-methylsulfonyl-1-phenylpyrazol-1-ium-4-yl)-2-pyridinyl]piperidine-4-carbonitrile (PubChem CID 126753187) has the molecular formula C25H28N5O2S+ and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-[5-(3-cyclobutyl-1-methylsulfonyl-1-phenylpyrazol-1-ium-4-yl)-2-pyridinyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[5-(3-cyclobutyl-1-methylsulfonyl-1-phenylpyrazol-1-ium-4-yl)-2-pyridinyl]piperidine-4-carbonitrile
PubChem CID126753187
Molecular FormulaC25H28N5O2S+
Molecular Weight462.60 g/mol
Exact Mass462.20
IUPAC Name1-[5-(3-cyclobutyl-1-methylsulfonyl-1-phenylpyrazol-1-ium-4-yl)-2-pyridinyl]piperidine-4-carbonitrile
SMILESCS(=O)(=O)[N+]1(c2ccccc2)C=C(c2ccc(N3CCC(C#N)CC3)nc2)C(C2CCC2)=N1
InChIInChI=1S/C25H28N5O2S/c1-33(31,32)30(22-8-3-2-4-9-22)18-23(25(28-30)20-6-5-7-20)21-10-11-24(27-17-21)29-14-12-19(16-26)13-15-29/h2-4,8-11,17-20H,5-7,12-15H2,1H3/q+1
InChIKeyTYNHVLIVOIYRCM-UHFFFAOYSA-N
XLogP4.30
TPSA86.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(3-methylcyclobutanecarboximidoyl)pyridine-2-carboxylic acid
CID 145290543
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-methoxy-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 129013282
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(3-methoxycyclobutyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741806
6-(4-benzoylpiperidin-1-yl)pyridine-3-carbonitrile
CID 26035276
N-[4-[6-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]phenyl]benzenesulfonamide
CID 68860210
N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]-N-methylcyclobutanecarboxamide
CID 171335504
6-(4-cyanopiperidin-1-yl)pyrimidine-4-carboxylic acid
CID 70915631
2-[1-(5-methylsulfonyl-2-pyridinyl)piperidin-4-yl]pyrimidine
CID 154787039
[4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(methylsulfanylcarbamoyl)-3-(C-piperidin-4-yloxycarbonimidoyl)-2-pyridinyl]-phenylazanium
CID 145290623
1-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-4-phenylazepane
CID 133286681
6-(4-methylazepan-1-yl)pyridine-3-carbonitrile
CID 62045126
1-(5-pyridin-3-ylpyrimidin-2-yl)piperidine-4-carbonitrile
CID 116976251

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-cyclobutyl-1-methylsulfonyl-1-phenylpyrazol-1-ium-4-yl)-2-pyridinyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[5-(3-cyclobutyl-1-methylsulfonyl-1-phenylpyrazol-1-ium-4-yl)-2-pyridinyl]piperidine-4-carbonitrile (CID 126753187) is 1-[5-(3-cyclobutyl-1-methylsulfonyl-1-phenylpyrazol-1-ium-4-yl)-2-pyridinyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[5-(3-cyclobutyl-1-methylsulfonyl-1-phenylpyrazol-1-ium-4-yl)-2-pyridinyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[5-(3-cyclobutyl-1-methylsulfonyl-1-phenylpyrazol-1-ium-4-yl)-2-pyridinyl]piperidine-4-carbonitrile is CS(=O)(=O)[N+]1(c2ccccc2)C=C(c2ccc(N3CCC(C#N)CC3)nc2)C(C2CCC2)=N1.
What is the InChIKey of 1-[5-(3-cyclobutyl-1-methylsulfonyl-1-phenylpyrazol-1-ium-4-yl)-2-pyridinyl]piperidine-4-carbonitrile?
The InChIKey is TYNHVLIVOIYRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N5O2S/c1-33(31,32)30(22-8-3-2-4-9-22)18-23(25(28-30)20-6-5-7-20)21-10-11-24(27-17-21)29-14-12-19(16-26)13-15-29/h2-4,8-11,17-20H,5-7,12-15H2,1H3/q+1.
What are the key properties of 1-[5-(3-cyclobutyl-1-methylsulfonyl-1-phenylpyrazol-1-ium-4-yl)-2-pyridinyl]piperidine-4-carbonitrile?
1-[5-(3-cyclobutyl-1-methylsulfonyl-1-phenylpyrazol-1-ium-4-yl)-2-pyridinyl]piperidine-4-carbonitrile has a molecular weight of 462.60 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-cyclobutyl-1-methylsulfonyl-1-phenylpyrazol-1-ium-4-yl)-2-pyridinyl]piperidine-4-carbonitrile is sourced from PubChem (CID 126753187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).