2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile

C11H17N5O2S — CID 28705369

IUPAC2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCN(CC#N)CC1
InChIInChI=1S/C11H17N5O2S/c1-9-11(10(2)14-13-9)19(17,18)16-7-5-15(4-3-12)6-8-16/h4-8H2,1-2H3,(H,13,14)
InChIKeyUNVMRXDJMJEGBG-UHFFFAOYSA-N
MW283.36 g/mol
LogP-0.14
Rot. Bonds3

About 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile

2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile (PubChem CID 28705369) has the molecular formula C11H17N5O2S and a molecular weight of 283.36 g/mol. Its IUPAC name is 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile
PubChem CID28705369
Molecular FormulaC11H17N5O2S
Molecular Weight283.36 g/mol
Exact Mass283.11
IUPAC Name2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCN(CC#N)CC1
InChIInChI=1S/C11H17N5O2S/c1-9-11(10(2)14-13-9)19(17,18)16-7-5-15(4-3-12)6-8-16/h4-8H2,1-2H3,(H,13,14)
InChIKeyUNVMRXDJMJEGBG-UHFFFAOYSA-N
XLogP-0.14
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylsulfonylpiperazine
CID 60700150
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 4736860
1-(2-chloroethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane
CID 63397082
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methyl-1,4-diazepane
CID 16768219
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 110398726
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane
CID 60960310
3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine
CID 122332190
2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-1-phenylethanone
CID 110366309
1-[3-(4-chlorophenyl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 110414132
N-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methanesulfonamide
CID 60705530
1-(2,6-dichlorophenyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 113080467
2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-ium-1-yl]acetate
CID 28705107

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile (CID 28705369) is 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile is Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(CC#N)CC1.
What is the InChIKey of 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile?
The InChIKey is UNVMRXDJMJEGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2S/c1-9-11(10(2)14-13-9)19(17,18)16-7-5-15(4-3-12)6-8-16/h4-8H2,1-2H3,(H,13,14).
What are the key properties of 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile?
2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile has a molecular weight of 283.36 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 28705369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).