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

C17H25N3S — CID 63806798

IUPACN-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-2-amine
SMILESCc1nn(C)c(SCc2ccccc2)c1CNC(C)(C)C
InChIInChI=1S/C17H25N3S/c1-13-15(11-18-17(2,3)4)16(20(5)19-13)21-12-14-9-7-6-8-10-14/h6-10,18H,11-12H2,1-5H3
InChIKeyPHEVDJJLTHIFDR-UHFFFAOYSA-N
MW303.47 g/mol
LogP3.91
Rot. Bonds5

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

N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-2-amine (PubChem CID 63806798) has the molecular formula C17H25N3S and a molecular weight of 303.47 g/mol. Its IUPAC name is N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-2-amine
PubChem CID63806798
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC NameN-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-2-amine
SMILESCc1nn(C)c(SCc2ccccc2)c1CNC(C)(C)C
InChIInChI=1S/C17H25N3S/c1-13-15(11-18-17(2,3)4)16(20(5)19-13)21-12-14-9-7-6-8-10-14/h6-10,18H,11-12H2,1-5H3
InChIKeyPHEVDJJLTHIFDR-UHFFFAOYSA-N
XLogP3.91
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-2-amine (CID 63806798) is N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-2-amine is Cc1nn(C)c(SCc2ccccc2)c1CNC(C)(C)C.
What is the InChIKey of N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-2-amine?
The InChIKey is PHEVDJJLTHIFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-13-15(11-18-17(2,3)4)16(20(5)19-13)21-12-14-9-7-6-8-10-14/h6-10,18H,11-12H2,1-5H3.
What are the key properties of N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-2-amine?
N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-2-amine has a molecular weight of 303.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63806798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).