(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone

C16H20N4O3S — CID 9226953

IUPAC(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cn1
InChIInChI=1S/C16H20N4O3S/c1-18-12-15(11-17-18)16(21)19-7-9-20(10-8-19)24(22,23)13-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3
InChIKeySUPHOPWARUNVFV-UHFFFAOYSA-N
MW348.43 g/mol
LogP0.71
Rot. Bonds4

About (4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone

(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone (PubChem CID 9226953) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is (4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
PubChem CID9226953
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cn1
InChIInChI=1S/C16H20N4O3S/c1-18-12-15(11-17-18)16(21)19-7-9-20(10-8-19)24(22,23)13-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3
InChIKeySUPHOPWARUNVFV-UHFFFAOYSA-N
XLogP0.71
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110805281
(4-benzylsulfonylpiperazin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone
CID 112832444
(4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone
CID 110798876
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956
5-(4-benzylsulfonylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684796
(4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041784
(4-benzylsulfonylpiperazin-1-yl)-[4-(diethylamino)phenyl]methanone
CID 9153899
[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110805309
(4-benzylsulfonylpiperazin-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 27757367
(4-benzylsulfonylpiperazin-1-yl)-(4-butoxyphenyl)methanone
CID 9299390
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 9374240
(4-methylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 60667533

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone (CID 9226953) is (4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for (4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for (4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cn1.
What is the InChIKey of (4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone?
The InChIKey is SUPHOPWARUNVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-18-12-15(11-17-18)16(21)19-7-9-20(10-8-19)24(22,23)13-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of (4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone?
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone has a molecular weight of 348.43 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 9226953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).