[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C21H33N7O3S — CID 19583677

IUPAC[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCCC(C(=O)N3CCN(Cc4cnn(C)c4)CC3)C2)c(C)n1
InChIInChI=1S/C21H33N7O3S/c1-4-27-16-20(17(2)23-27)32(30,31)28-7-5-6-19(15-28)21(29)26-10-8-25(9-11-26)14-18-12-22-24(3)13-18/h12-13,16,19H,4-11,14-15H2,1-3H3
InChIKeyRADWLOSKLVWHHS-UHFFFAOYSA-N
MW463.61 g/mol
LogP0.69
Rot. Bonds6

About [1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19583677) has the molecular formula C21H33N7O3S and a molecular weight of 463.61 g/mol. Its IUPAC name is [1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19583677
Molecular FormulaC21H33N7O3S
Molecular Weight463.61 g/mol
Exact Mass463.24
IUPAC Name[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCCn1cc(S(=O)(=O)N2CCCC(C(=O)N3CCN(Cc4cnn(C)c4)CC3)C2)c(C)n1
InChIInChI=1S/C21H33N7O3S/c1-4-27-16-20(17(2)23-27)32(30,31)28-7-5-6-19(15-28)21(29)26-10-8-25(9-11-26)14-18-12-22-24(3)13-18/h12-13,16,19H,4-11,14-15H2,1-3H3
InChIKeyRADWLOSKLVWHHS-UHFFFAOYSA-N
XLogP0.69
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 51618591
[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 19583408
cyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 138386749
(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carbohydrazide
CID 7026078
[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
CID 86905561
(3R)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]piperidine-3-carboxamide
CID 40822913
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 4776817
(3S)-N-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 27527792
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 17023494
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 17023425
1-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-N-[(1-ethylpyrazol-3-yl)methyl]piperidine-3-carboxamide
CID 17022331
(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 7017717

Frequently Asked Questions

What is the IUPAC name of [1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19583677) is [1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is CCn1cc(S(=O)(=O)N2CCCC(C(=O)N3CCN(Cc4cnn(C)c4)CC3)C2)c(C)n1.
What is the InChIKey of [1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is RADWLOSKLVWHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O3S/c1-4-27-16-20(17(2)23-27)32(30,31)28-7-5-6-19(15-28)21(29)26-10-8-25(9-11-26)14-18-12-22-24(3)13-18/h12-13,16,19H,4-11,14-15H2,1-3H3.
What are the key properties of [1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 463.61 g/mol, XLogP of 0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19583677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).