[4-(4-chloropyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate

C10H14ClN4O3S- — CID 130187548

IUPAC[4-(4-chloropyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate
SMILESO=C(N1CCCN(CS(=O)[O-])CC1)n1cc(Cl)cn1
InChIInChI=1S/C10H15ClN4O3S/c11-9-6-12-15(7-9)10(16)14-3-1-2-13(4-5-14)8-19(17)18/h6-7H,1-5,8H2,(H,17,18)/p-1
InChIKeyUDKMGMNKWWYLEH-UHFFFAOYSA-M
MW305.77 g/mol
LogP0.35
Rot. Bonds2

About [4-(4-chloropyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate

[4-(4-chloropyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate (PubChem CID 130187548) has the molecular formula C10H14ClN4O3S- and a molecular weight of 305.77 g/mol. Its IUPAC name is [4-(4-chloropyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate.

Molecular Properties

Compound Name[4-(4-chloropyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate
PubChem CID130187548
Molecular FormulaC10H14ClN4O3S-
Molecular Weight305.77 g/mol
Exact Mass305.05
IUPAC Name[4-(4-chloropyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate
SMILESO=C(N1CCCN(CS(=O)[O-])CC1)n1cc(Cl)cn1
InChIInChI=1S/C10H15ClN4O3S/c11-9-6-12-15(7-9)10(16)14-3-1-2-13(4-5-14)8-19(17)18/h6-7H,1-5,8H2,(H,17,18)/p-1
InChIKeyUDKMGMNKWWYLEH-UHFFFAOYSA-M
XLogP0.35
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-chloropyrazol-1-yl)-[4-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 118526524
[4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinic acid
CID 130187545
(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
(4-chloropyrazol-1-yl)-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone
CID 118526712
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methylpyrazol-1-yl)methanone
CID 130187615
1-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-N-methylpyrazole-4-carboxamide
CID 118526909
N-[2-[acetyl(methyl)amino]ethyl]-N,4-dimethylpyrazole-1-carboxamide;N-[2-[benzoyl(methyl)amino]ethyl]-N,4-dimethylpyrazole-1-carboxamide;(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;[4-(4-methylpyrazole-1-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone;1-[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]ethanone;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]methanesulfonic acid;[4-(4-methylpyrazole-1-carbonyl)piperazin-1-yl]-phenylmethanone
CID 159424087
azetidin-1-yl-[1-[4-(pyrimidin-5-ylmethyl)piperazine-1-carbonyl]pyrazol-4-yl]methanone
CID 118526425
[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 137344996
5-[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 137343436
1-(4-acetyl-1,4-diazepane-1-carbonyl)pyrazole-4-carbonitrile
CID 118526729
1-(pyrrolidine-1-carbonyl)pyrazole-4-carbonitrile
CID 118526914

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloropyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate?
The IUPAC name of [4-(4-chloropyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate (CID 130187548) is [4-(4-chloropyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate.
What is the SMILES notation for [4-(4-chloropyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate?
The canonical SMILES for [4-(4-chloropyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate is O=C(N1CCCN(CS(=O)[O-])CC1)n1cc(Cl)cn1.
What is the InChIKey of [4-(4-chloropyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate?
The InChIKey is UDKMGMNKWWYLEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15ClN4O3S/c11-9-6-12-15(7-9)10(16)14-3-1-2-13(4-5-14)8-19(17)18/h6-7H,1-5,8H2,(H,17,18)/p-1.
What are the key properties of [4-(4-chloropyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate?
[4-(4-chloropyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate has a molecular weight of 305.77 g/mol, XLogP of 0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloropyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate is sourced from PubChem (CID 130187548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).