[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinic acid

C10H16N4O3S — CID 130187539

IUPAC[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinic acid
SMILESCc1cnn(C(=O)N2CCN(CS(=O)O)CC2)c1
InChIInChI=1S/C10H16N4O3S/c1-9-6-11-14(7-9)10(15)13-4-2-12(3-5-13)8-18(16)17/h6-7H,2-5,8H2,1H3,(H,16,17)
InChIKeyZZDXBCBMEGJJJQ-UHFFFAOYSA-N
MW272.33 g/mol
LogP-0.04
Rot. Bonds2

About [4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinic acid

[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinic acid (PubChem CID 130187539) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is [4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinic acid.

Molecular Properties

Compound Name[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinic acid
PubChem CID130187539
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinic acid
SMILESCc1cnn(C(=O)N2CCN(CS(=O)O)CC2)c1
InChIInChI=1S/C10H16N4O3S/c1-9-6-11-14(7-9)10(15)13-4-2-12(3-5-13)8-18(16)17/h6-7H,2-5,8H2,1H3,(H,16,17)
InChIKeyZZDXBCBMEGJJJQ-UHFFFAOYSA-N
XLogP-0.04
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinic acid
CID 130187545
(4-methylpyrazol-1-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone
CID 130187588
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone
CID 130187615
(4-methylpyrazol-1-yl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 130187640
(4-methylpyrazol-1-yl)-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]methanone
CID 118526605
[4-(4-chloropyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate
CID 130187548
(4-methylpyrazol-1-yl)-[4-(3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 130187631
(4-benzyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-benzylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methyl-1,4-diazepan-1-yl)-(4-methylpyrazol-1-yl)methanone;(4-methylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone;1-[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate;1-[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinate;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]-phenylmethanone
CID 162099203
[2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone
CID 145315932
1-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-N-methylpyrazole-4-carboxamide
CID 118526909
[2-[(3,4-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-methylpyrazol-1-yl)methanone
CID 145315914
(4-methylpyrazol-1-yl)-[2-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 157335876

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinic acid?
The IUPAC name of [4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinic acid (CID 130187539) is [4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinic acid.
What is the SMILES notation for [4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinic acid?
The canonical SMILES for [4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinic acid is Cc1cnn(C(=O)N2CCN(CS(=O)O)CC2)c1.
What is the InChIKey of [4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinic acid?
The InChIKey is ZZDXBCBMEGJJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-9-6-11-14(7-9)10(15)13-4-2-12(3-5-13)8-18(16)17/h6-7H,2-5,8H2,1H3,(H,16,17).
What are the key properties of [4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinic acid?
[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinic acid has a molecular weight of 272.33 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfinic acid is sourced from PubChem (CID 130187539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).