N-[[5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine

C16H22BrN3S — CID 63808112

IUPACN-[[5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1nn(C)c(Sc2cccc(Br)c2)c1CNC(C)(C)C
InChIInChI=1S/C16H22BrN3S/c1-11-14(10-18-16(2,3)4)15(20(5)19-11)21-13-8-6-7-12(17)9-13/h6-9,18H,10H2,1-5H3
InChIKeyFZZMTGNWMZCRMP-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.53
Rot. Bonds4

About N-[[5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 63808112) has the molecular formula C16H22BrN3S and a molecular weight of 368.34 g/mol. Its IUPAC name is N-[[5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID63808112
Molecular FormulaC16H22BrN3S
Molecular Weight368.34 g/mol
Exact Mass367.07
IUPAC NameN-[[5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1nn(C)c(Sc2cccc(Br)c2)c1CNC(C)(C)C
InChIInChI=1S/C16H22BrN3S/c1-11-14(10-18-16(2,3)4)15(20(5)19-11)21-13-8-6-7-12(17)9-13/h6-9,18H,10H2,1-5H3
InChIKeyFZZMTGNWMZCRMP-UHFFFAOYSA-N
XLogP4.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine (CID 63808112) is N-[[5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine is Cc1nn(C)c(Sc2cccc(Br)c2)c1CNC(C)(C)C.
What is the InChIKey of N-[[5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is FZZMTGNWMZCRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3S/c1-11-14(10-18-16(2,3)4)15(20(5)19-11)21-13-8-6-7-12(17)9-13/h6-9,18H,10H2,1-5H3.
What are the key properties of N-[[5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 368.34 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-bromophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63808112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).