3-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine

C10H8N4S — CID 86700630

IUPAC3-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine
SMILESCc1nn(-c2cccnc2)cc1N=C=S
InChIInChI=1S/C10H8N4S/c1-8-10(12-7-15)6-14(13-8)9-3-2-4-11-5-9/h2-6H,1H3
InChIKeyMDGGPGMWDDNDRK-UHFFFAOYSA-N
MW216.27 g/mol
LogP2.31
Rot. Bonds2

About 3-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine

3-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine (PubChem CID 86700630) has the molecular formula C10H8N4S and a molecular weight of 216.27 g/mol. Its IUPAC name is 3-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine.

Molecular Properties

Compound Name3-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine
PubChem CID86700630
Molecular FormulaC10H8N4S
Molecular Weight216.27 g/mol
Exact Mass216.05
IUPAC Name3-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine
SMILESCc1nn(-c2cccnc2)cc1N=C=S
InChIInChI=1S/C10H8N4S/c1-8-10(12-7-15)6-14(13-8)9-3-2-4-11-5-9/h2-6H,1H3
InChIKeyMDGGPGMWDDNDRK-UHFFFAOYSA-N
XLogP2.31
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine?
The IUPAC name of 3-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine (CID 86700630) is 3-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine.
What is the SMILES notation for 3-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine?
The canonical SMILES for 3-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine is Cc1nn(-c2cccnc2)cc1N=C=S.
What is the InChIKey of 3-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine?
The InChIKey is MDGGPGMWDDNDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4S/c1-8-10(12-7-15)6-14(13-8)9-3-2-4-11-5-9/h2-6H,1H3.
What are the key properties of 3-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine?
3-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine has a molecular weight of 216.27 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-isothiocyanato-3-methylpyrazol-1-yl)pyridine is sourced from PubChem (CID 86700630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).