N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine

C15H26ClN3S2 — CID 79961284

IUPACN-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(Cl)c(CC)nn1C)C1CSCCS1
InChIInChI=1S/C15H26ClN3S2/c1-4-6-17-12(14-10-20-7-8-21-14)9-13-15(16)11(5-2)18-19(13)3/h12,14,17H,4-10H2,1-3H3
InChIKeySZGKKJSDAZBPRJ-UHFFFAOYSA-N
MW347.98 g/mol
LogP3.40
Rot. Bonds7

About N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine

N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine (PubChem CID 79961284) has the molecular formula C15H26ClN3S2 and a molecular weight of 347.98 g/mol. Its IUPAC name is N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
PubChem CID79961284
Molecular FormulaC15H26ClN3S2
Molecular Weight347.98 g/mol
Exact Mass347.13
IUPAC NameN-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(Cl)c(CC)nn1C)C1CSCCS1
InChIInChI=1S/C15H26ClN3S2/c1-4-6-17-12(14-10-20-7-8-21-14)9-13-15(16)11(5-2)18-19(13)3/h12,14,17H,4-10H2,1-3H3
InChIKeySZGKKJSDAZBPRJ-UHFFFAOYSA-N
XLogP3.40
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.98
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79965376
N-[1-(1,4-dithian-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
CID 107050245
N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79961283
N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(oxan-2-yl)ethyl]propan-1-amine
CID 104998573
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropyl-N-propylbutan-2-amine
CID 104998602
N-[2-(2,4-dichlorophenyl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79965753
N-[1-(1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 79966820
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethanamine
CID 79972319
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-propoxy-N-propylbutan-2-amine
CID 105159851
1-(1,4-dithian-2-yl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine
CID 114530528
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-5,5,5-trifluoro-N-propylpentan-2-amine
CID 79959281
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-N-propylhexan-2-amine
CID 116719549

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine (CID 79961284) is N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine is CCCNC(Cc1c(Cl)c(CC)nn1C)C1CSCCS1.
What is the InChIKey of N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine?
The InChIKey is SZGKKJSDAZBPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClN3S2/c1-4-6-17-12(14-10-20-7-8-21-14)9-13-15(16)11(5-2)18-19(13)3/h12,14,17H,4-10H2,1-3H3.
What are the key properties of N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine?
N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine has a molecular weight of 347.98 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 79961284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).