1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine

C11H18ClN3S2 — CID 114658071

IUPAC1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine
SMILESCCn1ncc(Cl)c1C(NC)C1CSCCS1
InChIInChI=1S/C11H18ClN3S2/c1-3-15-11(8(12)6-14-15)10(13-2)9-7-16-4-5-17-9/h6,9-10,13H,3-5,7H2,1-2H3
InChIKeyMNYCTXUPOQWEGK-UHFFFAOYSA-N
MW291.87 g/mol
LogP2.67
Rot. Bonds4

About 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine

1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine (PubChem CID 114658071) has the molecular formula C11H18ClN3S2 and a molecular weight of 291.87 g/mol. Its IUPAC name is 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine
PubChem CID114658071
Molecular FormulaC11H18ClN3S2
Molecular Weight291.87 g/mol
Exact Mass291.06
IUPAC Name1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine
SMILESCCn1ncc(Cl)c1C(NC)C1CSCCS1
InChIInChI=1S/C11H18ClN3S2/c1-3-15-11(8(12)6-14-15)10(13-2)9-7-16-4-5-17-9/h6,9-10,13H,3-5,7H2,1-2H3
InChIKeyMNYCTXUPOQWEGK-UHFFFAOYSA-N
XLogP2.67
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.87
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-5-[1,4-dithian-2-yl(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114658049
N-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 114658042
N-[(4-chloro-1-ethylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105183177
(4-chloro-1-methylpyrazol-5-yl)-(1,4-dithian-2-yl)methanamine
CID 114658031
1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(oxolan-2-yl)methanamine
CID 114654609
1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(oxan-2-yl)methanamine
CID 105040813
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylethanamine
CID 79965769
(4-chloro-1-ethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol
CID 114645203
1,4-dithian-2-yl-(2-ethylpyrazol-3-yl)methanol
CID 79972080
1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(1-methylcyclopentyl)methanamine
CID 105040912
2-[4-chloro-5-[methylamino-(4-methylthiomorpholin-3-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 106444904
1-(4-chloro-1-ethylpyrazol-5-yl)-N,2,3-trimethylbutan-1-amine
CID 105040619

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine (CID 114658071) is 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine is CCn1ncc(Cl)c1C(NC)C1CSCCS1.
What is the InChIKey of 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine?
The InChIKey is MNYCTXUPOQWEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3S2/c1-3-15-11(8(12)6-14-15)10(13-2)9-7-16-4-5-17-9/h6,9-10,13H,3-5,7H2,1-2H3.
What are the key properties of 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine?
1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine has a molecular weight of 291.87 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine is sourced from PubChem (CID 114658071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).