N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]propane-1-sulfonamide

C21H30N4O3S — CID 34349914

IUPACN-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)Cc2c(C)nn(-c3ccccc3)c2C)CC1
InChIInChI=1S/C21H30N4O3S/c1-4-14-29(27,28)23-18-10-12-24(13-11-18)21(26)15-20-16(2)22-25(17(20)3)19-8-6-5-7-9-19/h5-9,18,23H,4,10-15H2,1-3H3
InChIKeyVEPSYRYBGXFXLO-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.35
Rot. Bonds7

About N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]propane-1-sulfonamide

N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]propane-1-sulfonamide (PubChem CID 34349914) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]propane-1-sulfonamide
PubChem CID34349914
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)Cc2c(C)nn(-c3ccccc3)c2C)CC1
InChIInChI=1S/C21H30N4O3S/c1-4-14-29(27,28)23-18-10-12-24(13-11-18)21(26)15-20-16(2)22-25(17(20)3)19-8-6-5-7-9-19/h5-9,18,23H,4,10-15H2,1-3H3
InChIKeyVEPSYRYBGXFXLO-UHFFFAOYSA-N
XLogP2.35
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone;hydrochloride
CID 119376663
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 56810569
2-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177850
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 133138621
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562254
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 119487044
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 32648600
N-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]propane-1-sulfonamide
CID 38822160
(3R,4S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 162630707
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9225031
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 29196845
ethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 8628629

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]propane-1-sulfonamide?
The IUPAC name of N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]propane-1-sulfonamide (CID 34349914) is N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]propane-1-sulfonamide?
The canonical SMILES for N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]propane-1-sulfonamide is CCCS(=O)(=O)NC1CCN(C(=O)Cc2c(C)nn(-c3ccccc3)c2C)CC1.
What is the InChIKey of N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]propane-1-sulfonamide?
The InChIKey is VEPSYRYBGXFXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-4-14-29(27,28)23-18-10-12-24(13-11-18)21(26)15-20-16(2)22-25(17(20)3)19-8-6-5-7-9-19/h5-9,18,23H,4,10-15H2,1-3H3.
What are the key properties of N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]propane-1-sulfonamide?
N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]propane-1-sulfonamide has a molecular weight of 418.56 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 34349914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).