1-[(4-bromophenyl)methyl]-4-isothiocyanato-3,5-dimethylpyrazole

C13H12BrN3S — CID 7017380

IUPAC1-[(4-bromophenyl)methyl]-4-isothiocyanato-3,5-dimethylpyrazole
SMILESCc1nn(Cc2ccc(Br)cc2)c(C)c1N=C=S
InChIInChI=1S/C13H12BrN3S/c1-9-13(15-8-18)10(2)17(16-9)7-11-3-5-12(14)6-4-11/h3-6H,7H2,1-2H3
InChIKeyAOSTVPUKWNVMLT-UHFFFAOYSA-N
MW322.23 g/mol
LogP4.05
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-4-isothiocyanato-3,5-dimethylpyrazole

1-[(4-bromophenyl)methyl]-4-isothiocyanato-3,5-dimethylpyrazole (PubChem CID 7017380) has the molecular formula C13H12BrN3S and a molecular weight of 322.23 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-isothiocyanato-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-isothiocyanato-3,5-dimethylpyrazole
PubChem CID7017380
Molecular FormulaC13H12BrN3S
Molecular Weight322.23 g/mol
Exact Mass320.99
IUPAC Name1-[(4-bromophenyl)methyl]-4-isothiocyanato-3,5-dimethylpyrazole
SMILESCc1nn(Cc2ccc(Br)cc2)c(C)c1N=C=S
InChIInChI=1S/C13H12BrN3S/c1-9-13(15-8-18)10(2)17(16-9)7-11-3-5-12(14)6-4-11/h3-6H,7H2,1-2H3
InChIKeyAOSTVPUKWNVMLT-UHFFFAOYSA-N
XLogP4.05
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 54.05
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'}

Analyze 1-[(4-bromophenyl)methyl]-4-isothiocyanato-3,5-dimethylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-bromophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 79784286
3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitrosopyrazole
CID 118191365
1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-amine;hydrochloride
CID 90484280
1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565465
2-[(4-bromophenyl)methyl]-5-methylpyrazol-3-amine
CID 56604539
1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea
CID 19679179
3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]-4-nitrosopyrazole
CID 123924694
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-amine
CID 571135
1-[(4-bromophenyl)methyl]-4-isothiocyanatopyrazole
CID 7017383
1-[(4-chlorophenyl)methyl]-3-isothiocyanato-5-methylpyrazole
CID 19576821
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propylbenzenesulfonamide
CID 22202905
5-chloro-3,4-dimethyl-1-[(4-methylphenyl)methyl]pyrazole
CID 66023235

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-isothiocyanato-3,5-dimethylpyrazole?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-isothiocyanato-3,5-dimethylpyrazole (CID 7017380) is 1-[(4-bromophenyl)methyl]-4-isothiocyanato-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-isothiocyanato-3,5-dimethylpyrazole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-isothiocyanato-3,5-dimethylpyrazole is Cc1nn(Cc2ccc(Br)cc2)c(C)c1N=C=S.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-isothiocyanato-3,5-dimethylpyrazole?
The InChIKey is AOSTVPUKWNVMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S/c1-9-13(15-8-18)10(2)17(16-9)7-11-3-5-12(14)6-4-11/h3-6H,7H2,1-2H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-isothiocyanato-3,5-dimethylpyrazole?
1-[(4-bromophenyl)methyl]-4-isothiocyanato-3,5-dimethylpyrazole has a molecular weight of 322.23 g/mol, XLogP of 4.05, 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-isothiocyanato-3,5-dimethylpyrazole is sourced from PubChem (CID 7017380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).