2-[4-chloro-5-[1,4-dithian-2-yl(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine

C14H25ClN4S2 — CID 114658049

IUPAC2-[4-chloro-5-[1,4-dithian-2-yl(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCCNC(c1c(Cl)cnn1CCN(C)C)C1CSCCS1
InChIInChI=1S/C14H25ClN4S2/c1-4-16-13(12-10-20-7-8-21-12)14-11(15)9-17-19(14)6-5-18(2)3/h9,12-13,16H,4-8,10H2,1-3H3
InChIKeyFGJMEOSDURQDCI-UHFFFAOYSA-N
MW348.97 g/mol
LogP2.60
Rot. Bonds7

About 2-[4-chloro-5-[1,4-dithian-2-yl(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine

2-[4-chloro-5-[1,4-dithian-2-yl(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 114658049) has the molecular formula C14H25ClN4S2 and a molecular weight of 348.97 g/mol. Its IUPAC name is 2-[4-chloro-5-[1,4-dithian-2-yl(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-chloro-5-[1,4-dithian-2-yl(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID114658049
Molecular FormulaC14H25ClN4S2
Molecular Weight348.97 g/mol
Exact Mass348.12
IUPAC Name2-[4-chloro-5-[1,4-dithian-2-yl(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCCNC(c1c(Cl)cnn1CCN(C)C)C1CSCCS1
InChIInChI=1S/C14H25ClN4S2/c1-4-16-13(12-10-20-7-8-21-12)14-11(15)9-17-19(14)6-5-18(2)3/h9,12-13,16H,4-8,10H2,1-3H3
InChIKeyFGJMEOSDURQDCI-UHFFFAOYSA-N
XLogP2.60
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.97
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-5-[ethylamino(1,4-oxathian-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114658118
1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine
CID 114658071
2-[4-chloro-5-[methylamino-(4-methylthiomorpholin-3-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 106444904
N-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 114658042
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol
CID 105127294
N-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methylcyclopropyl)methyl]propan-1-amine
CID 114655933
2-[4-chloro-5-[methylamino-(2-methylcyclopropyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114655901
2-[5-[ethylamino(thiolan-3-yl)methyl]-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
CID 105182788
2-[5-[amino-(3-methyl-1,4-dithian-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 114659518
2-[4-chloro-5-[ethylamino-(1-methylpyrazol-4-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114654433
2-[4-chloro-5-[ethylamino-(1-methoxycyclobutyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114660941
2-[5-[6-bicyclo[3.1.0]hexanyl(methylamino)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 105038986

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-[1,4-dithian-2-yl(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-chloro-5-[1,4-dithian-2-yl(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine (CID 114658049) is 2-[4-chloro-5-[1,4-dithian-2-yl(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-chloro-5-[1,4-dithian-2-yl(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-chloro-5-[1,4-dithian-2-yl(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine is CCNC(c1c(Cl)cnn1CCN(C)C)C1CSCCS1.
What is the InChIKey of 2-[4-chloro-5-[1,4-dithian-2-yl(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is FGJMEOSDURQDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClN4S2/c1-4-16-13(12-10-20-7-8-21-12)14-11(15)9-17-19(14)6-5-18(2)3/h9,12-13,16H,4-8,10H2,1-3H3.
What are the key properties of 2-[4-chloro-5-[1,4-dithian-2-yl(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
2-[4-chloro-5-[1,4-dithian-2-yl(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 348.97 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-[1,4-dithian-2-yl(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 114658049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).