N-[(4-chloro-1-ethylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine

C13H22ClN3S — CID 105183177

IUPACN-[(4-chloro-1-ethylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(Cl)cnn1CC)C1CCSC1
InChIInChI=1S/C13H22ClN3S/c1-3-6-15-12(10-5-7-18-9-10)13-11(14)8-16-17(13)4-2/h8,10,12,15H,3-7,9H2,1-2H3
InChIKeyWJMJUMNSIKPACR-UHFFFAOYSA-N
MW287.86 g/mol
LogP3.35
Rot. Bonds6

About N-[(4-chloro-1-ethylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine

N-[(4-chloro-1-ethylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine (PubChem CID 105183177) has the molecular formula C13H22ClN3S and a molecular weight of 287.86 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine
PubChem CID105183177
Molecular FormulaC13H22ClN3S
Molecular Weight287.86 g/mol
Exact Mass287.12
IUPAC NameN-[(4-chloro-1-ethylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(Cl)cnn1CC)C1CCSC1
InChIInChI=1S/C13H22ClN3S/c1-3-6-15-12(10-5-7-18-9-10)13-11(14)8-16-17(13)4-2/h8,10,12,15H,3-7,9H2,1-2H3
InChIKeyWJMJUMNSIKPACR-UHFFFAOYSA-N
XLogP3.35
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chloro-1-methylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105186032
N-[(4-chloro-1-ethylpyrazol-5-yl)-cyclobutylmethyl]propan-1-amine
CID 114653224
N-[3-bicyclo[3.1.0]hexanyl-(4-chloro-1-ethylpyrazol-5-yl)methyl]propan-1-amine
CID 105040488
N-[(4-chloro-1-propylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 114649242
N-[(4-chloro-1-propylpyrazol-5-yl)-(3-methylcyclopentyl)methyl]propan-1-amine
CID 114655689
1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine
CID 114658071
N-[(4-chloro-1-propylpyrazol-5-yl)-(oxan-4-yl)methyl]propan-1-amine
CID 114654894
N-[(4-chloro-1-ethylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]propan-1-amine
CID 114658176
N-[(4-chloro-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine
CID 114654751
1-(4-chloro-1-ethylpyrazol-5-yl)-3-cyclopentyl-N-propylpropan-1-amine
CID 105040614
N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-methylcyclopentyl)methyl]propan-1-amine
CID 114655683
N-[(3-phenyltriazol-4-yl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105184397

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine (CID 105183177) is N-[(4-chloro-1-ethylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine is CCCNC(c1c(Cl)cnn1CC)C1CCSC1.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine?
The InChIKey is WJMJUMNSIKPACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3S/c1-3-6-15-12(10-5-7-18-9-10)13-11(14)8-16-17(13)4-2/h8,10,12,15H,3-7,9H2,1-2H3.
What are the key properties of N-[(4-chloro-1-ethylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine?
N-[(4-chloro-1-ethylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine has a molecular weight of 287.86 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 105183177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).