(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine

C13H22ClN3S2 — CID 103345692

IUPAC(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine
SMILESCC1SCC(C(N)c2c(Cl)cnn2C(C)C)SC1C
InChIInChI=1S/C13H22ClN3S2/c1-7(2)17-13(10(14)5-16-17)12(15)11-6-18-8(3)9(4)19-11/h5,7-9,11-12H,6,15H2,1-4H3
InChIKeyGFZRXLBSCFMYQD-UHFFFAOYSA-N
MW319.93 g/mol
LogP3.74
Rot. Bonds3

About (4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine

(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine (PubChem CID 103345692) has the molecular formula C13H22ClN3S2 and a molecular weight of 319.93 g/mol. Its IUPAC name is (4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine.

Molecular Properties

Compound Name(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine
PubChem CID103345692
Molecular FormulaC13H22ClN3S2
Molecular Weight319.93 g/mol
Exact Mass319.09
IUPAC Name(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine
SMILESCC1SCC(C(N)c2c(Cl)cnn2C(C)C)SC1C
InChIInChI=1S/C13H22ClN3S2/c1-7(2)17-13(10(14)5-16-17)12(15)11-6-18-8(3)9(4)19-11/h5,7-9,11-12H,6,15H2,1-4H3
InChIKeyGFZRXLBSCFMYQD-UHFFFAOYSA-N
XLogP3.74
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.93
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-bicyclo[4.1.0]heptanyl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
CID 105041966
N-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
CID 103346233
(4-chlorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine
CID 103345442
[(4-chloro-1-propan-2-ylpyrazol-5-yl)-(thiolan-2-yl)methyl]hydrazine
CID 105255597
1-adamantyl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
CID 114649892
(4-tert-butylcyclohexyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
CID 114655573
2-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)propan-1-ol
CID 164658431
(4-chloro-1-methylpyrazol-5-yl)-(1,4-dithian-2-yl)methanamine
CID 114658031
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanamine
CID 105041938
1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 103345824
1-(5,6-dimethyl-1,4-dithian-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103345602
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1H-inden-5-yl)methanamine
CID 105041746

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine?
The IUPAC name of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine (CID 103345692) is (4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine.
What is the SMILES notation for (4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine?
The canonical SMILES for (4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine is CC1SCC(C(N)c2c(Cl)cnn2C(C)C)SC1C.
What is the InChIKey of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine?
The InChIKey is GFZRXLBSCFMYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3S2/c1-7(2)17-13(10(14)5-16-17)12(15)11-6-18-8(3)9(4)19-11/h5,7-9,11-12H,6,15H2,1-4H3.
What are the key properties of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine?
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine has a molecular weight of 319.93 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine is sourced from PubChem (CID 103345692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).