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

C14H27N3OS — CID 63858146

IUPACN-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCOCCCSc1c(CNC(C)(C)C)c(C)nn1C
InChIInChI=1S/C14H27N3OS/c1-11-12(10-15-14(2,3)4)13(17(5)16-11)19-9-7-8-18-6/h15H,7-10H2,1-6H3
InChIKeyBSWKTDXBLUJXPE-UHFFFAOYSA-N
MW285.46 g/mol
LogP2.75
Rot. Bonds7

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

N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 63858146) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID63858146
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC NameN-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCOCCCSc1c(CNC(C)(C)C)c(C)nn1C
InChIInChI=1S/C14H27N3OS/c1-11-12(10-15-14(2,3)4)13(17(5)16-11)19-9-7-8-18-6/h15H,7-10H2,1-6H3
InChIKeyBSWKTDXBLUJXPE-UHFFFAOYSA-N
XLogP2.75
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
CID 63856362
N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 63855625
N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 55239058
N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpropan-2-amine
CID 63806798
[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine
CID 63756674
N-[[1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 63808216
1-(5-butylsulfanyl-1,3-dimethylpyrazol-4-yl)-N-methylmethanamine
CID 63809428
4-(3-methoxypropylsulfanyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 84591237
1-(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)-N-methylmethanamine
CID 107761377
N-[[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 63814514
N-[[1,3-dimethyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 63808426
methyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate
CID 55238491

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine (CID 63858146) is N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine is COCCCSc1c(CNC(C)(C)C)c(C)nn1C.
What is the InChIKey of N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is BSWKTDXBLUJXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-11-12(10-15-14(2,3)4)13(17(5)16-11)19-9-7-8-18-6/h15H,7-10H2,1-6H3.
What are the key properties of N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 285.46 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63858146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).