[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl] thiocyanate

C12H10BrN3S — CID 121002271

IUPAC[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl] thiocyanate
SMILESCc1nn(-c2ccc(Br)cc2)c(C)c1SC#N
InChIInChI=1S/C12H10BrN3S/c1-8-12(17-7-14)9(2)16(15-8)11-5-3-10(13)4-6-11/h3-6H,1-2H3
InChIKeyWOGVELMADASEGH-UHFFFAOYSA-N
MW308.20 g/mol
LogP3.82
Rot. Bonds2

About [1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl] thiocyanate

[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl] thiocyanate (PubChem CID 121002271) has the molecular formula C12H10BrN3S and a molecular weight of 308.20 g/mol. Its IUPAC name is [1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl] thiocyanate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl] thiocyanate
PubChem CID121002271
Molecular FormulaC12H10BrN3S
Molecular Weight308.20 g/mol
Exact Mass306.98
IUPAC Name[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl] thiocyanate
SMILESCc1nn(-c2ccc(Br)cc2)c(C)c1SC#N
InChIInChI=1S/C12H10BrN3S/c1-8-12(17-7-14)9(2)16(15-8)11-5-3-10(13)4-6-11/h3-6H,1-2H3
InChIKeyWOGVELMADASEGH-UHFFFAOYSA-N
XLogP3.82
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3,5-dimethyl-1-phenyl-1H-pyrazole
CID 7039162
4-[(4-bromophenyl)thio]-1,3,5-trimethyl-1H-pyrazole
CID 701764
1-(4-Bromophenyl)-3,5-dimethyl-1H-pyrazole
CID 24229761
1-(4-bromo-2,3,5,6-tetrafluorophenyl)-3,5-dimethyl-1H-pyrazole
CID 3650094
1-(3-bromophenyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 10685979
3,5-dimethyl-1-phenyl-4-(phenylthio)-1H-pyrazole
CID 701728
[1-(4-Fluorophenyl)-3,5-dimethylpyrazol-4-yl] thiocyanate
CID 178250523
3,5-Dimethyl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazole
CID 178270194
1-(4-Bromophenyl)-3,5-ditert-butylpyrazole
CID 2742099
1-(3-Bromophenyl)-3-methyl-5-(trifluoromethyl)pyrazole
CID 10709686
1-(4-bromophenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole
CID 53475433
3-Bromo-1-(2-fluorophenyl)-5-methylpyrazole
CID 59022635

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl] thiocyanate?
The IUPAC name of [1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl] thiocyanate (CID 121002271) is [1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl] thiocyanate.
What is the SMILES notation for [1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl] thiocyanate?
The canonical SMILES for [1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl] thiocyanate is Cc1nn(-c2ccc(Br)cc2)c(C)c1SC#N.
What is the InChIKey of [1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl] thiocyanate?
The InChIKey is WOGVELMADASEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3S/c1-8-12(17-7-14)9(2)16(15-8)11-5-3-10(13)4-6-11/h3-6H,1-2H3.
What are the key properties of [1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl] thiocyanate?
[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl] thiocyanate has a molecular weight of 308.20 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl] thiocyanate is sourced from PubChem (CID 121002271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).