2-[5-[(5-bromo-4-methylthiophen-2-yl)-(methylamino)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine

C14H20BrClN4S — CID 105038987

IUPAC2-[5-[(5-bromo-4-methylthiophen-2-yl)-(methylamino)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
SMILESCNC(c1cc(C)c(Br)s1)c1c(Cl)cnn1CCN(C)C
InChIInChI=1S/C14H20BrClN4S/c1-9-7-11(21-14(9)15)12(17-2)13-10(16)8-18-20(13)6-5-19(3)4/h7-8,12,17H,5-6H2,1-4H3
InChIKeyWICIRAFDIIJAOZ-UHFFFAOYSA-N
MW391.77 g/mol
LogP3.54
Rot. Bonds6

About 2-[5-[(5-bromo-4-methylthiophen-2-yl)-(methylamino)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine

2-[5-[(5-bromo-4-methylthiophen-2-yl)-(methylamino)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 105038987) has the molecular formula C14H20BrClN4S and a molecular weight of 391.77 g/mol. Its IUPAC name is 2-[5-[(5-bromo-4-methylthiophen-2-yl)-(methylamino)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-[(5-bromo-4-methylthiophen-2-yl)-(methylamino)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID105038987
Molecular FormulaC14H20BrClN4S
Molecular Weight391.77 g/mol
Exact Mass390.03
IUPAC Name2-[5-[(5-bromo-4-methylthiophen-2-yl)-(methylamino)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
SMILESCNC(c1cc(C)c(Br)s1)c1c(Cl)cnn1CCN(C)C
InChIInChI=1S/C14H20BrClN4S/c1-9-7-11(21-14(9)15)12(17-2)13-10(16)8-18-20(13)6-5-19(3)4/h7-8,12,17H,5-6H2,1-4H3
InChIKeyWICIRAFDIIJAOZ-UHFFFAOYSA-N
XLogP3.54
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.77
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-5-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105039045
2-[4-chloro-5-[methylamino-(5-methylthiophen-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105039019
2-[4-chloro-5-[methylamino-(5-methylfuran-3-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105038992
2-[5-[amino-(4,5-dimethylthiophen-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 105039108
2-[4-chloro-5-[methylamino-(6-methyl-3-pyridinyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105182397
(5-bromo-4-methylthiophen-2-yl)-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]methanol
CID 115834677
2-[4-chloro-5-[methylamino-(2-methylcyclopropyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114655901
2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114646966
2-[4-chloro-5-[ethylamino-(3-methylthiophen-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105038996
2-[5-[6-bicyclo[3.1.0]hexanyl(methylamino)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 105038986
2-[4-chloro-5-[hydrazinyl-(5-methylpyrimidin-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105261547
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine
CID 105040126

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-bromo-4-methylthiophen-2-yl)-(methylamino)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-[(5-bromo-4-methylthiophen-2-yl)-(methylamino)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine (CID 105038987) is 2-[5-[(5-bromo-4-methylthiophen-2-yl)-(methylamino)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-[(5-bromo-4-methylthiophen-2-yl)-(methylamino)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-[(5-bromo-4-methylthiophen-2-yl)-(methylamino)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine is CNC(c1cc(C)c(Br)s1)c1c(Cl)cnn1CCN(C)C.
What is the InChIKey of 2-[5-[(5-bromo-4-methylthiophen-2-yl)-(methylamino)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is WICIRAFDIIJAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN4S/c1-9-7-11(21-14(9)15)12(17-2)13-10(16)8-18-20(13)6-5-19(3)4/h7-8,12,17H,5-6H2,1-4H3.
What are the key properties of 2-[5-[(5-bromo-4-methylthiophen-2-yl)-(methylamino)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine?
2-[5-[(5-bromo-4-methylthiophen-2-yl)-(methylamino)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 391.77 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-bromo-4-methylthiophen-2-yl)-(methylamino)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 105038987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).