1-[(pyrazol-1-ylmethyldisulfanyl)methyl]pyrazole

C8H10N4S2 — CID 87477588

IUPAC1-[(pyrazol-1-ylmethyldisulfanyl)methyl]pyrazole
SMILESc1cnn(CSSCn2cccn2)c1
InChIInChI=1S/C8H10N4S2/c1-3-9-11(5-1)7-13-14-8-12-6-2-4-10-12/h1-6H,7-8H2
InChIKeyITTJMQYNYGRLJC-UHFFFAOYSA-N
MW226.33 g/mol
LogP2.08
Rot. Bonds5

About 1-[(pyrazol-1-ylmethyldisulfanyl)methyl]pyrazole

1-[(pyrazol-1-ylmethyldisulfanyl)methyl]pyrazole (PubChem CID 87477588) has the molecular formula C8H10N4S2 and a molecular weight of 226.33 g/mol. Its IUPAC name is 1-[(pyrazol-1-ylmethyldisulfanyl)methyl]pyrazole.

Molecular Properties

Compound Name1-[(pyrazol-1-ylmethyldisulfanyl)methyl]pyrazole
PubChem CID87477588
Molecular FormulaC8H10N4S2
Molecular Weight226.33 g/mol
Exact Mass226.03
IUPAC Name1-[(pyrazol-1-ylmethyldisulfanyl)methyl]pyrazole
SMILESc1cnn(CSSCn2cccn2)c1
InChIInChI=1S/C8H10N4S2/c1-3-9-11(5-1)7-13-14-8-12-6-2-4-10-12/h1-6H,7-8H2
InChIKeyITTJMQYNYGRLJC-UHFFFAOYSA-N
XLogP2.08
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(pyrazol-1-ylmethylsulfanyl)acetic acid
CID 107421560
1-[dideuterio(pyrazol-1-yl)methyl]pyrazole
CID 131845717
1-ethylpyrazole;propane
CID 142296683
2-methyl-2-(pyrazol-1-ylmethylsulfanyl)propanoic acid
CID 107421591
1-[[2,3,4,5,6-pentakis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole
CID 15190545
[3-methyl-2-(pyrazol-1-ylmethylsulfanyl)imidazol-4-yl]methanol
CID 107421679
4-pyrazol-1-ylbutan-1-ol
CID 43509832
ethane;1-pyrazol-1-ylpropan-2-one
CID 143096298
2-pyrazol-1-yl-N,N-bis(2-pyrazol-1-ylethyl)ethanamine
CID 5255415
1-[[1,3,4,5,6,7,8-heptakis(pyrazol-1-ylmethyl)biphenylen-2-yl]methyl]pyrazole
CID 139060151
3-methyl-4-pyrazol-1-ylbutan-2-ol
CID 142163216
(3R,4S)-1-(2-pyrazol-1-ylethyl)pyrrolidine-3,4-diol
CID 115278412

Frequently Asked Questions

What is the IUPAC name of 1-[(pyrazol-1-ylmethyldisulfanyl)methyl]pyrazole?
The IUPAC name of 1-[(pyrazol-1-ylmethyldisulfanyl)methyl]pyrazole (CID 87477588) is 1-[(pyrazol-1-ylmethyldisulfanyl)methyl]pyrazole.
What is the SMILES notation for 1-[(pyrazol-1-ylmethyldisulfanyl)methyl]pyrazole?
The canonical SMILES for 1-[(pyrazol-1-ylmethyldisulfanyl)methyl]pyrazole is c1cnn(CSSCn2cccn2)c1.
What is the InChIKey of 1-[(pyrazol-1-ylmethyldisulfanyl)methyl]pyrazole?
The InChIKey is ITTJMQYNYGRLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4S2/c1-3-9-11(5-1)7-13-14-8-12-6-2-4-10-12/h1-6H,7-8H2.
What are the key properties of 1-[(pyrazol-1-ylmethyldisulfanyl)methyl]pyrazole?
1-[(pyrazol-1-ylmethyldisulfanyl)methyl]pyrazole has a molecular weight of 226.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(pyrazol-1-ylmethyldisulfanyl)methyl]pyrazole is sourced from PubChem (CID 87477588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).