N-[1-(4-methoxy-1-methylpyrazol-5-yl)-2-propylsulfanylethyl]propan-1-amine

C13H25N3OS — CID 114653618

IUPACN-[1-(4-methoxy-1-methylpyrazol-5-yl)-2-propylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSCCC)c1c(OC)cnn1C
InChIInChI=1S/C13H25N3OS/c1-5-7-14-11(10-18-8-6-2)13-12(17-4)9-15-16(13)3/h9,11,14H,5-8,10H2,1-4H3
InChIKeyGVJIPKKPAFQQCO-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.61
Rot. Bonds9

About N-[1-(4-methoxy-1-methylpyrazol-5-yl)-2-propylsulfanylethyl]propan-1-amine

N-[1-(4-methoxy-1-methylpyrazol-5-yl)-2-propylsulfanylethyl]propan-1-amine (PubChem CID 114653618) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-[1-(4-methoxy-1-methylpyrazol-5-yl)-2-propylsulfanylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-methoxy-1-methylpyrazol-5-yl)-2-propylsulfanylethyl]propan-1-amine
PubChem CID114653618
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC NameN-[1-(4-methoxy-1-methylpyrazol-5-yl)-2-propylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSCCC)c1c(OC)cnn1C
InChIInChI=1S/C13H25N3OS/c1-5-7-14-11(10-18-8-6-2)13-12(17-4)9-15-16(13)3/h9,11,14H,5-8,10H2,1-4H3
InChIKeyGVJIPKKPAFQQCO-UHFFFAOYSA-N
XLogP2.61
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.61
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

1-(4-methoxy-1-methylpyrazol-5-yl)-N',N'-dimethyl-N-propylethane-1,2-diamine
CID 114657283
1-(4-methoxy-1-methylpyrazol-5-yl)-N-propyloctan-1-amine
CID 105047055
N-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-propylsulfanylethanamine
CID 114653589
N-[2-(1,3-dioxolan-2-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]propan-1-amine
CID 103547224
1-(4-methoxy-1-methylpyrazol-5-yl)-2-methyl-N-propylbutan-1-amine
CID 114651756
N-[2,2-dimethoxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethyl]propan-1-amine
CID 114657568
N-[1-(4-methoxy-1-methylpyrazol-5-yl)-2-pyridin-3-ylethyl]propan-1-amine
CID 114649519
1-(4-methoxy-1-methylpyrazol-5-yl)-N,2-dipropylpentan-1-amine
CID 105046984
2-butan-2-ylsulfanyl-N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine
CID 114654035
N-[1-(1-ethyl-4-methoxypyrazol-5-yl)-2-methoxyethyl]propan-1-amine
CID 114648681
N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)hexan-1-amine
CID 105046940
2-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)-2-N,2-N-dimethyl-1-N-propylbutane-1,2-diamine
CID 114656917

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxy-1-methylpyrazol-5-yl)-2-propylsulfanylethyl]propan-1-amine?
The IUPAC name of N-[1-(4-methoxy-1-methylpyrazol-5-yl)-2-propylsulfanylethyl]propan-1-amine (CID 114653618) is N-[1-(4-methoxy-1-methylpyrazol-5-yl)-2-propylsulfanylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-methoxy-1-methylpyrazol-5-yl)-2-propylsulfanylethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-methoxy-1-methylpyrazol-5-yl)-2-propylsulfanylethyl]propan-1-amine is CCCNC(CSCCC)c1c(OC)cnn1C.
What is the InChIKey of N-[1-(4-methoxy-1-methylpyrazol-5-yl)-2-propylsulfanylethyl]propan-1-amine?
The InChIKey is GVJIPKKPAFQQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-5-7-14-11(10-18-8-6-2)13-12(17-4)9-15-16(13)3/h9,11,14H,5-8,10H2,1-4H3.
What are the key properties of N-[1-(4-methoxy-1-methylpyrazol-5-yl)-2-propylsulfanylethyl]propan-1-amine?
N-[1-(4-methoxy-1-methylpyrazol-5-yl)-2-propylsulfanylethyl]propan-1-amine has a molecular weight of 271.43 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxy-1-methylpyrazol-5-yl)-2-propylsulfanylethyl]propan-1-amine is sourced from PubChem (CID 114653618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).