3-(isothiocyanatomethyl)-1-methylpyrazole

C6H7N3S — CID 82873519

IUPAC3-(isothiocyanatomethyl)-1-methylpyrazole
SMILESCn1ccc(CN=C=S)n1
InChIInChI=1S/C6H7N3S/c1-9-3-2-6(8-9)4-7-5-10/h2-3H,4H2,1H3
InChIKeyDZKNNYJHOSCESH-UHFFFAOYSA-N
MW153.21 g/mol
LogP1.02
Rot. Bonds2

About 3-(isothiocyanatomethyl)-1-methylpyrazole

3-(isothiocyanatomethyl)-1-methylpyrazole (PubChem CID 82873519) has the molecular formula C6H7N3S and a molecular weight of 153.21 g/mol. Its IUPAC name is 3-(isothiocyanatomethyl)-1-methylpyrazole.

Molecular Properties

Compound Name3-(isothiocyanatomethyl)-1-methylpyrazole
PubChem CID82873519
Molecular FormulaC6H7N3S
Molecular Weight153.21 g/mol
Exact Mass153.04
IUPAC Name3-(isothiocyanatomethyl)-1-methylpyrazole
SMILESCn1ccc(CN=C=S)n1
InChIInChI=1S/C6H7N3S/c1-9-3-2-6(8-9)4-7-5-10/h2-3H,4H2,1H3
InChIKeyDZKNNYJHOSCESH-UHFFFAOYSA-N
XLogP1.02
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(isothiocyanatomethyl)-1-methylpyrazole?
The IUPAC name of 3-(isothiocyanatomethyl)-1-methylpyrazole (CID 82873519) is 3-(isothiocyanatomethyl)-1-methylpyrazole.
What is the SMILES notation for 3-(isothiocyanatomethyl)-1-methylpyrazole?
The canonical SMILES for 3-(isothiocyanatomethyl)-1-methylpyrazole is Cn1ccc(CN=C=S)n1.
What is the InChIKey of 3-(isothiocyanatomethyl)-1-methylpyrazole?
The InChIKey is DZKNNYJHOSCESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3S/c1-9-3-2-6(8-9)4-7-5-10/h2-3H,4H2,1H3.
What are the key properties of 3-(isothiocyanatomethyl)-1-methylpyrazole?
3-(isothiocyanatomethyl)-1-methylpyrazole has a molecular weight of 153.21 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isothiocyanatomethyl)-1-methylpyrazole is sourced from PubChem (CID 82873519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).