[4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinic acid

C11H15N5O3S — CID 130187545

IUPAC[4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinic acid
SMILESN#Cc1cnn(C(=O)N2CCCN(CS(=O)O)CC2)c1
InChIInChI=1S/C11H15N5O3S/c12-6-10-7-13-16(8-10)11(17)15-3-1-2-14(4-5-15)9-20(18)19/h7-8H,1-5,9H2,(H,18,19)
InChIKeyCWSUXEUWHRGZTA-UHFFFAOYSA-N
MW297.34 g/mol
LogP-0.09
Rot. Bonds2

About [4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinic acid

[4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinic acid (PubChem CID 130187545) has the molecular formula C11H15N5O3S and a molecular weight of 297.34 g/mol. Its IUPAC name is [4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinic acid.

Molecular Properties

Compound Name[4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinic acid
PubChem CID130187545
Molecular FormulaC11H15N5O3S
Molecular Weight297.34 g/mol
Exact Mass297.09
IUPAC Name[4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinic acid
SMILESN#Cc1cnn(C(=O)N2CCCN(CS(=O)O)CC2)c1
InChIInChI=1S/C11H15N5O3S/c12-6-10-7-13-16(8-10)11(17)15-3-1-2-14(4-5-15)9-20(18)19/h7-8H,1-5,9H2,(H,18,19)
InChIKeyCWSUXEUWHRGZTA-UHFFFAOYSA-N
XLogP-0.09
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(pyrrolidine-1-carbonyl)pyrazole-4-carbonitrile
CID 118526914
1-(4-acetyl-1,4-diazepane-1-carbonyl)pyrazole-4-carbonitrile
CID 118526729
[4-(4-chloropyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinate
CID 130187548
azetidin-1-yl-[1-[4-(pyrimidin-5-ylmethyl)piperazine-1-carbonyl]pyrazol-4-yl]methanone
CID 118526425
1-(7-propan-2-yl-1,7-diazaspiro[3.4]octane-1-carbonyl)pyrazole-4-carbonitrile
CID 170571684
(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
6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile
CID 63750103
(4-aminopyrazol-1-yl)-[4-[(4-ethynylphenyl)methyl]piperazin-1-yl]methanone
CID 145315981
2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823914
3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
(4-methylpyrazol-1-yl)-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]methanone
CID 130187588

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinic acid?
The IUPAC name of [4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinic acid (CID 130187545) is [4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinic acid.
What is the SMILES notation for [4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinic acid?
The canonical SMILES for [4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinic acid is N#Cc1cnn(C(=O)N2CCCN(CS(=O)O)CC2)c1.
What is the InChIKey of [4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinic acid?
The InChIKey is CWSUXEUWHRGZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3S/c12-6-10-7-13-16(8-10)11(17)15-3-1-2-14(4-5-15)9-20(18)19/h7-8H,1-5,9H2,(H,18,19).
What are the key properties of [4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinic acid?
[4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinic acid has a molecular weight of 297.34 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepan-1-yl]methanesulfinic acid is sourced from PubChem (CID 130187545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).