N-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine

C14H27N3S — CID 107761889

IUPACN-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(C)c1SCCC(C)C
InChIInChI=1S/C14H27N3S/c1-6-8-15-10-13-12(4)16-17(5)14(13)18-9-7-11(2)3/h11,15H,6-10H2,1-5H3
InChIKeyQIPVURABPIHMCX-UHFFFAOYSA-N
MW269.46 g/mol
LogP3.37
Rot. Bonds8

About N-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine

N-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 107761889) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is N-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine
PubChem CID107761889
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC NameN-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(C)c1SCCC(C)C
InChIInChI=1S/C14H27N3S/c1-6-8-15-10-13-12(4)16-17(5)14(13)18-9-7-11(2)3/h11,15H,6-10H2,1-5H3
InChIKeyQIPVURABPIHMCX-UHFFFAOYSA-N
XLogP3.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine 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

3-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylpropane-1,2-diol
CID 79671070
N-[(1,3-dimethyl-5-propylsulfanylpyrazol-4-yl)methyl]propan-2-amine
CID 63806950
ethyl 2-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylacetate
CID 63808561
N-[(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine
CID 63804706
N-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 63807556
1-(5-butylsulfanyl-1,3-dimethylpyrazol-4-yl)-N-methylmethanamine
CID 63809428
1-(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)-N-methylmethanamine
CID 107761377
2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
CID 63856362
methyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate
CID 55238491
1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazole-4-carbonitrile
CID 107749424
N-butan-2-yl-N,1,3-trimethyl-4-(propylaminomethyl)pyrazol-5-amine
CID 43281943
N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 63855625

Frequently Asked Questions

What is the IUPAC name of N-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine (CID 107761889) is N-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine is CCCNCc1c(C)nn(C)c1SCCC(C)C.
What is the InChIKey of N-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is QIPVURABPIHMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-6-8-15-10-13-12(4)16-17(5)14(13)18-9-7-11(2)3/h11,15H,6-10H2,1-5H3.
What are the key properties of N-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine?
N-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 269.46 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 107761889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).