1-ethyl-4-isothiocyanatopyrazole

C6H7N3S — CID 19620700

IUPAC1-ethyl-4-isothiocyanatopyrazole
SMILESCCn1cc(N=C=S)cn1
InChIInChI=1S/C6H7N3S/c1-2-9-4-6(3-8-9)7-5-10/h3-4H,2H2,1H3
InChIKeyMWCHISUUNOOCKK-UHFFFAOYSA-N
MW153.21 g/mol
LogP1.64
Rot. Bonds2

About 1-ethyl-4-isothiocyanatopyrazole

1-ethyl-4-isothiocyanatopyrazole (PubChem CID 19620700) has the molecular formula C6H7N3S and a molecular weight of 153.21 g/mol. Its IUPAC name is 1-ethyl-4-isothiocyanatopyrazole.

Molecular Properties

Compound Name1-ethyl-4-isothiocyanatopyrazole
PubChem CID19620700
Molecular FormulaC6H7N3S
Molecular Weight153.21 g/mol
Exact Mass153.04
IUPAC Name1-ethyl-4-isothiocyanatopyrazole
SMILESCCn1cc(N=C=S)cn1
InChIInChI=1S/C6H7N3S/c1-2-9-4-6(3-8-9)7-5-10/h3-4H,2H2,1H3
InChIKeyMWCHISUUNOOCKK-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
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-ethyl-4-isothiocyanatopyrazole?
The IUPAC name of 1-ethyl-4-isothiocyanatopyrazole (CID 19620700) is 1-ethyl-4-isothiocyanatopyrazole.
What is the SMILES notation for 1-ethyl-4-isothiocyanatopyrazole?
The canonical SMILES for 1-ethyl-4-isothiocyanatopyrazole is CCn1cc(N=C=S)cn1.
What is the InChIKey of 1-ethyl-4-isothiocyanatopyrazole?
The InChIKey is MWCHISUUNOOCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3S/c1-2-9-4-6(3-8-9)7-5-10/h3-4H,2H2,1H3.
What are the key properties of 1-ethyl-4-isothiocyanatopyrazole?
1-ethyl-4-isothiocyanatopyrazole has a molecular weight of 153.21 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-isothiocyanatopyrazole is sourced from PubChem (CID 19620700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).