1-methylpyrazole-4-carbonyl isothiocyanate

C6H5N3OS — CID 43514663

IUPAC1-methylpyrazole-4-carbonyl isothiocyanate
SMILESCn1cc(C(=O)N=C=S)cn1
InChIInChI=1S/C6H5N3OS/c1-9-3-5(2-8-9)6(10)7-4-11/h2-3H,1H3
InChIKeyVVUPKTYNAAJWEW-UHFFFAOYSA-N
MW167.19 g/mol
LogP0.66
Rot. Bonds1

About 1-methylpyrazole-4-carbonyl isothiocyanate

1-methylpyrazole-4-carbonyl isothiocyanate (PubChem CID 43514663) has the molecular formula C6H5N3OS and a molecular weight of 167.19 g/mol. Its IUPAC name is 1-methylpyrazole-4-carbonyl isothiocyanate.

Molecular Properties

Compound Name1-methylpyrazole-4-carbonyl isothiocyanate
PubChem CID43514663
Molecular FormulaC6H5N3OS
Molecular Weight167.19 g/mol
Exact Mass167.02
IUPAC Name1-methylpyrazole-4-carbonyl isothiocyanate
SMILESCn1cc(C(=O)N=C=S)cn1
InChIInChI=1S/C6H5N3OS/c1-9-3-5(2-8-9)6(10)7-4-11/h2-3H,1H3
InChIKeyVVUPKTYNAAJWEW-UHFFFAOYSA-N
XLogP0.66
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 50.66
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 1-methylpyrazole-4-carbonyl isothiocyanate?
The IUPAC name of 1-methylpyrazole-4-carbonyl isothiocyanate (CID 43514663) is 1-methylpyrazole-4-carbonyl isothiocyanate.
What is the SMILES notation for 1-methylpyrazole-4-carbonyl isothiocyanate?
The canonical SMILES for 1-methylpyrazole-4-carbonyl isothiocyanate is Cn1cc(C(=O)N=C=S)cn1.
What is the InChIKey of 1-methylpyrazole-4-carbonyl isothiocyanate?
The InChIKey is VVUPKTYNAAJWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3OS/c1-9-3-5(2-8-9)6(10)7-4-11/h2-3H,1H3.
What are the key properties of 1-methylpyrazole-4-carbonyl isothiocyanate?
1-methylpyrazole-4-carbonyl isothiocyanate has a molecular weight of 167.19 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrazole-4-carbonyl isothiocyanate is sourced from PubChem (CID 43514663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).