(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one

C21H27N5O6S — CID 97001603

IUPAC(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCC(=O)c1c(C)nn([C@H](C)CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1C
InChIInChI=1S/C21H27N5O6S/c1-14(25-16(3)21(17(4)27)15(2)22-25)12-20(28)23-8-10-24(11-9-23)33(31,32)19-7-5-6-18(13-19)26(29)30/h5-7,13-14H,8-12H2,1-4H3/t14-/m1/s1
InChIKeyQYIULWIRSZTRBM-CQSZACIVSA-N
MW477.54 g/mol
LogP2.09
Rot. Bonds7

About (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one

(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 97001603) has the molecular formula C21H27N5O6S and a molecular weight of 477.54 g/mol. Its IUPAC name is (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID97001603
Molecular FormulaC21H27N5O6S
Molecular Weight477.54 g/mol
Exact Mass477.17
IUPAC Name(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCC(=O)c1c(C)nn([C@H](C)CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1C
InChIInChI=1S/C21H27N5O6S/c1-14(25-16(3)21(17(4)27)15(2)22-25)12-20(28)23-8-10-24(11-9-23)33(31,32)19-7-5-6-18(13-19)26(29)30/h5-7,13-14H,8-12H2,1-4H3/t14-/m1/s1
InChIKeyQYIULWIRSZTRBM-CQSZACIVSA-N
XLogP2.09
TPSA135.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
3-(3,4-dimethylphenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 43024907
(2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265525
(Z)-2-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one
CID 47802236
2-ethoxy-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55691172
(3S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 40840982
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 39968648
3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60596051
(E)-3-(3-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9496290
N-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 30863336
1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797282

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 97001603) is (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one is CC(=O)c1c(C)nn([C@H](C)CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1C.
What is the InChIKey of (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is QYIULWIRSZTRBM-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N5O6S/c1-14(25-16(3)21(17(4)27)15(2)22-25)12-20(28)23-8-10-24(11-9-23)33(31,32)19-7-5-6-18(13-19)26(29)30/h5-7,13-14H,8-12H2,1-4H3/t14-/m1/s1.
What are the key properties of (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one?
(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 477.54 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 97001603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).