3-cyclopropyl-5-isothiocyanato-1-phenylpyrazole

C13H11N3S — CID 56604747

IUPAC3-cyclopropyl-5-isothiocyanato-1-phenylpyrazole
SMILESS=C=Nc1cc(C2CC2)nn1-c1ccccc1
InChIInChI=1S/C13H11N3S/c17-9-14-13-8-12(10-6-7-10)15-16(13)11-4-2-1-3-5-11/h1-5,8,10H,6-7H2
InChIKeyVMXQOBCCAOMGMC-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.48
Rot. Bonds3

About 3-cyclopropyl-5-isothiocyanato-1-phenylpyrazole

3-cyclopropyl-5-isothiocyanato-1-phenylpyrazole (PubChem CID 56604747) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-cyclopropyl-5-isothiocyanato-1-phenylpyrazole.

Molecular Properties

Compound Name3-cyclopropyl-5-isothiocyanato-1-phenylpyrazole
PubChem CID56604747
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name3-cyclopropyl-5-isothiocyanato-1-phenylpyrazole
SMILESS=C=Nc1cc(C2CC2)nn1-c1ccccc1
InChIInChI=1S/C13H11N3S/c17-9-14-13-8-12(10-6-7-10)15-16(13)11-4-2-1-3-5-11/h1-5,8,10H,6-7H2
InChIKeyVMXQOBCCAOMGMC-UHFFFAOYSA-N
XLogP3.48
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.48
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-cyclopropyl-5-isothiocyanato-1-phenylpyrazole?
The IUPAC name of 3-cyclopropyl-5-isothiocyanato-1-phenylpyrazole (CID 56604747) is 3-cyclopropyl-5-isothiocyanato-1-phenylpyrazole.
What is the SMILES notation for 3-cyclopropyl-5-isothiocyanato-1-phenylpyrazole?
The canonical SMILES for 3-cyclopropyl-5-isothiocyanato-1-phenylpyrazole is S=C=Nc1cc(C2CC2)nn1-c1ccccc1.
What is the InChIKey of 3-cyclopropyl-5-isothiocyanato-1-phenylpyrazole?
The InChIKey is VMXQOBCCAOMGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c17-9-14-13-8-12(10-6-7-10)15-16(13)11-4-2-1-3-5-11/h1-5,8,10H,6-7H2.
What are the key properties of 3-cyclopropyl-5-isothiocyanato-1-phenylpyrazole?
3-cyclopropyl-5-isothiocyanato-1-phenylpyrazole has a molecular weight of 241.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-isothiocyanato-1-phenylpyrazole is sourced from PubChem (CID 56604747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).