(2S)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methyl-1-methylsulfonylpiperazine

C11H19N5O4S — CID 136580781

IUPAC(2S)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methyl-1-methylsulfonylpiperazine
SMILESCc1nn(C)c(N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O4S/c1-8-7-14(5-6-15(8)21(4,19)20)11-10(16(17)18)9(2)12-13(11)3/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyMCEWPHLKFHIWHA-QMMMGPOBSA-N
MW317.37 g/mol
LogP0.11
Rot. Bonds3

About (2S)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methyl-1-methylsulfonylpiperazine

(2S)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methyl-1-methylsulfonylpiperazine (PubChem CID 136580781) has the molecular formula C11H19N5O4S and a molecular weight of 317.37 g/mol. Its IUPAC name is (2S)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methyl-1-methylsulfonylpiperazine.

Molecular Properties

Compound Name(2S)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methyl-1-methylsulfonylpiperazine
PubChem CID136580781
Molecular FormulaC11H19N5O4S
Molecular Weight317.37 g/mol
Exact Mass317.12
IUPAC Name(2S)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methyl-1-methylsulfonylpiperazine
SMILESCc1nn(C)c(N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O4S/c1-8-7-14(5-6-15(8)21(4,19)20)11-10(16(17)18)9(2)12-13(11)3/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyMCEWPHLKFHIWHA-QMMMGPOBSA-N
XLogP0.11
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-(1,3-dimethyl-4-nitropyrazol-5-yl)azepane
CID 47213588
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396201
N-[[1-(1,3-dimethyl-4-nitropyrazol-5-yl)piperidin-3-yl]methyl]propan-2-amine
CID 63241635
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-5-methylpiperidine-3-carboxylic acid
CID 122107001
4-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-methylpiperazine-1-carboxamide
CID 71848680
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methylpiperidine-4-carboxylic acid
CID 106742657
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine
CID 133450828
(2R)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-phenylmorpholine
CID 94819276
1-[4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazin-1-yl]-2-methylpropan-2-ol
CID 63938264
(2S)-2-methyl-4-(4-methyl-2-pyridinyl)-1-methylsulfonylpiperazine
CID 91647017
6-chloro-5-methyl-3-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-1,2,4-triazine
CID 171553422
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine
CID 55832766

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methyl-1-methylsulfonylpiperazine?
The IUPAC name of (2S)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methyl-1-methylsulfonylpiperazine (CID 136580781) is (2S)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methyl-1-methylsulfonylpiperazine.
What is the SMILES notation for (2S)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methyl-1-methylsulfonylpiperazine?
The canonical SMILES for (2S)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methyl-1-methylsulfonylpiperazine is Cc1nn(C)c(N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1[N+](=O)[O-].
What is the InChIKey of (2S)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methyl-1-methylsulfonylpiperazine?
The InChIKey is MCEWPHLKFHIWHA-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19N5O4S/c1-8-7-14(5-6-15(8)21(4,19)20)11-10(16(17)18)9(2)12-13(11)3/h8H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of (2S)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methyl-1-methylsulfonylpiperazine?
(2S)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methyl-1-methylsulfonylpiperazine has a molecular weight of 317.37 g/mol, XLogP of 0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-methyl-1-methylsulfonylpiperazine is sourced from PubChem (CID 136580781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).