1-[(4-bromophenyl)methyl]-4-isothiocyanatopyrazole

C11H8BrN3S — CID 7017383

IUPAC1-[(4-bromophenyl)methyl]-4-isothiocyanatopyrazole
SMILESS=C=Nc1cnn(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C11H8BrN3S/c12-10-3-1-9(2-4-10)6-15-7-11(5-14-15)13-8-16/h1-5,7H,6H2
InChIKeySKWUMNJSCYOVPL-UHFFFAOYSA-N
MW294.18 g/mol
LogP3.43
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-4-isothiocyanatopyrazole

1-[(4-bromophenyl)methyl]-4-isothiocyanatopyrazole (PubChem CID 7017383) has the molecular formula C11H8BrN3S and a molecular weight of 294.18 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-isothiocyanatopyrazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-isothiocyanatopyrazole
PubChem CID7017383
Molecular FormulaC11H8BrN3S
Molecular Weight294.18 g/mol
Exact Mass292.96
IUPAC Name1-[(4-bromophenyl)methyl]-4-isothiocyanatopyrazole
SMILESS=C=Nc1cnn(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C11H8BrN3S/c12-10-3-1-9(2-4-10)6-15-7-11(5-14-15)13-8-16/h1-5,7H,6H2
InChIKeySKWUMNJSCYOVPL-UHFFFAOYSA-N
XLogP3.43
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 53.43
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-[(4-bromophenyl)methyl]-4-isothiocyanatopyrazole?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-isothiocyanatopyrazole (CID 7017383) is 1-[(4-bromophenyl)methyl]-4-isothiocyanatopyrazole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-isothiocyanatopyrazole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-isothiocyanatopyrazole is S=C=Nc1cnn(Cc2ccc(Br)cc2)c1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-isothiocyanatopyrazole?
The InChIKey is SKWUMNJSCYOVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3S/c12-10-3-1-9(2-4-10)6-15-7-11(5-14-15)13-8-16/h1-5,7H,6H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-isothiocyanatopyrazole?
1-[(4-bromophenyl)methyl]-4-isothiocyanatopyrazole has a molecular weight of 294.18 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-isothiocyanatopyrazole is sourced from PubChem (CID 7017383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).