N-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine

C12H22ClN3S — CID 114653517

IUPACN-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSCC)c1c(Cl)cnn1CC
InChIInChI=1S/C12H22ClN3S/c1-4-7-14-11(9-17-6-3)12-10(13)8-15-16(12)5-2/h8,11,14H,4-7,9H2,1-3H3
InChIKeyGZMFVZYKWDMHER-UHFFFAOYSA-N
MW275.85 g/mol
LogP3.35
Rot. Bonds8

About N-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine

N-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine (PubChem CID 114653517) has the molecular formula C12H22ClN3S and a molecular weight of 275.85 g/mol. Its IUPAC name is N-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine
PubChem CID114653517
Molecular FormulaC12H22ClN3S
Molecular Weight275.85 g/mol
Exact Mass275.12
IUPAC NameN-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSCC)c1c(Cl)cnn1CC
InChIInChI=1S/C12H22ClN3S/c1-4-7-14-11(9-17-6-3)12-10(13)8-15-16(12)5-2/h8,11,14H,4-7,9H2,1-3H3
InChIKeyGZMFVZYKWDMHER-UHFFFAOYSA-N
XLogP3.35
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.85
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethylsulfanylethyl]propan-1-amine
CID 114653523
1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-propylsulfanylethanamine
CID 114653588
1-(4-chloro-1-ethylpyrazol-5-yl)-3-methoxy-N-propylbutan-1-amine
CID 114660418
1-(4-chloro-1-ethylpyrazol-5-yl)-3-propoxy-N-propylpropan-1-amine
CID 105183176
N-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-(3-chlorophenyl)ethyl]propan-1-amine
CID 114647057
N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine
CID 114653524
1-(4-chloro-1-ethylpyrazol-5-yl)-3-cyclopentyl-N-propylpropan-1-amine
CID 105040614
N-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-(cyclohexen-1-yl)ethyl]propan-1-amine
CID 114660901
N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-propan-2-ylsulfanylethyl]propan-1-amine
CID 114653705
1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyloctan-1-amine
CID 105040888
1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethylnonan-1-amine
CID 105040884
N-[(4-chloro-1-ethylpyrazol-5-yl)-cyclobutylmethyl]propan-1-amine
CID 114653224

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine?
The IUPAC name of N-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine (CID 114653517) is N-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine is CCCNC(CSCC)c1c(Cl)cnn1CC.
What is the InChIKey of N-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine?
The InChIKey is GZMFVZYKWDMHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3S/c1-4-7-14-11(9-17-6-3)12-10(13)8-15-16(12)5-2/h8,11,14H,4-7,9H2,1-3H3.
What are the key properties of N-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine?
N-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine has a molecular weight of 275.85 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine is sourced from PubChem (CID 114653517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).