[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

C17H29N5O3S — CID 19584044

IUPAC[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCc1nn(C)cc1CN1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C17H29N5O3S/c1-14-16(12-19(2)18-14)13-20-8-10-21(11-9-20)17(23)15-4-6-22(7-5-15)26(3,24)25/h12,15H,4-11,13H2,1-3H3
InChIKeyBTBISFCUPPWYJS-UHFFFAOYSA-N
MW383.52 g/mol
LogP0.04
Rot. Bonds4

About [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 19584044) has the molecular formula C17H29N5O3S and a molecular weight of 383.52 g/mol. Its IUPAC name is [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID19584044
Molecular FormulaC17H29N5O3S
Molecular Weight383.52 g/mol
Exact Mass383.20
IUPAC Name[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCc1nn(C)cc1CN1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C17H29N5O3S/c1-14-16(12-19(2)18-14)13-20-8-10-21(11-9-20)17(23)15-4-6-22(7-5-15)26(3,24)25/h12,15H,4-11,13H2,1-3H3
InChIKeyBTBISFCUPPWYJS-UHFFFAOYSA-N
XLogP0.04
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-ethylsulfonylpiperazine
CID 22208274
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 17022662
[1-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 70740164
1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidine
CID 131703772
[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 110290644
[4-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 110328587
4-(azetidin-1-ylmethyl)-1,3-dimethylpyrazole
CID 130652971
(1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 30893489
N-(1-adamantyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide
CID 19293590
cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110799325
1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine
CID 22208278
[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 51618591

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (CID 19584044) is [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is Cc1nn(C)cc1CN1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is BTBISFCUPPWYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3S/c1-14-16(12-19(2)18-14)13-20-8-10-21(11-9-20)17(23)15-4-6-22(7-5-15)26(3,24)25/h12,15H,4-11,13H2,1-3H3.
What are the key properties of [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 383.52 g/mol, XLogP of 0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 19584044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).