N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine

C13H25N3OS — CID 55091947

IUPACN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine
SMILESCc1cc(SCCNCCCOC(C)C)n(C)n1
InChIInChI=1S/C13H25N3OS/c1-11(2)17-8-5-6-14-7-9-18-13-10-12(3)15-16(13)4/h10-11,14H,5-9H2,1-4H3
InChIKeySFIXMUGRFBYZBM-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.23
Rot. Bonds9

About N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine

N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 55091947) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine
PubChem CID55091947
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC NameN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine
SMILESCc1cc(SCCNCCCOC(C)C)n(C)n1
InChIInChI=1S/C13H25N3OS/c1-11(2)17-8-5-6-14-7-9-18-13-10-12(3)15-16(13)4/h10-11,14H,5-9H2,1-4H3
InChIKeySFIXMUGRFBYZBM-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
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-(2,5-Dimethylpyrazol-3-yl)sulfanyl-3,3,3-trifluoropropan-1-amine
CID 62408594
3-(2,5-Dimethylpyrazol-3-yl)sulfanyl-4,4,4-trifluorobutan-1-amine
CID 62410700
N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-2,2,2-trifluoroethanamine
CID 62579552
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62581912
1-[(1,3-dimethyl-1H-pyrazol-5-yl)sulfanyl]-3-fluoropropan-2-ol
CID 165787021
N-[(1-ethyl-3-methylsulfanylpyrazol-5-yl)methyl]ethanamine
CID 170601695
3-(2,5-Dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 55071012
4-(2,5-Dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propylamino)butanenitrile
CID 55071060
Methyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)propanoate
CID 55071159
Ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoate
CID 55071160
N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-5-methylhexan-2-amine
CID 55091897
N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]cyclohexanamine
CID 55091948

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine (CID 55091947) is N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine is Cc1cc(SCCNCCCOC(C)C)n(C)n1.
What is the InChIKey of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is SFIXMUGRFBYZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-11(2)17-8-5-6-14-7-9-18-13-10-12(3)15-16(13)4/h10-11,14H,5-9H2,1-4H3.
What are the key properties of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine?
N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 271.43 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 55091947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).