(4-bromo-5-chlorothiophen-2-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanol

C12H14Br2ClN3OS — CID 102829923

IUPAC(4-bromo-5-chlorothiophen-2-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanol
SMILESCN(C)CCn1ncc(Br)c1C(O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C12H14Br2ClN3OS/c1-17(2)3-4-18-10(8(14)6-16-18)11(19)9-5-7(13)12(15)20-9/h5-6,11,19H,3-4H2,1-2H3
InChIKeyDAUMIWNSXNUBNG-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.77
Rot. Bonds5

About (4-bromo-5-chlorothiophen-2-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanol

(4-bromo-5-chlorothiophen-2-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanol (PubChem CID 102829923) has the molecular formula C12H14Br2ClN3OS and a molecular weight of 443.59 g/mol. Its IUPAC name is (4-bromo-5-chlorothiophen-2-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanol.

Molecular Properties

Compound Name(4-bromo-5-chlorothiophen-2-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanol
PubChem CID102829923
Molecular FormulaC12H14Br2ClN3OS
Molecular Weight443.59 g/mol
Exact Mass440.89
IUPAC Name(4-bromo-5-chlorothiophen-2-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanol
SMILESCN(C)CCn1ncc(Br)c1C(O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C12H14Br2ClN3OS/c1-17(2)3-4-18-10(8(14)6-16-18)11(19)9-5-7(13)12(15)20-9/h5-6,11,19H,3-4H2,1-2H3
InChIKeyDAUMIWNSXNUBNG-UHFFFAOYSA-N
XLogP3.77
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-bromo-5-chlorothiophen-2-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanol with MolForge

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Related Compounds

(2-methyl-2H-pyrazole-3-yl)-thiophene-2-yl-methanol
CID 11528509
(4-Bromothiophen-2-yl)-(2-methylpyrazol-3-yl)methanol
CID 11536370
(5-Bromothiophen-2-yl)-(2-methylpyrazol-3-yl)methanol
CID 11587150
(2-Methylpyrazol-3-yl)-(5-methylthiophen-2-yl)methanol
CID 21909082
(R)-(2-methylpyrazol-3-yl)-thiophen-2-ylmethanol
CID 29939245
(S)-(2-methylpyrazol-3-yl)-thiophen-2-ylmethanol
CID 29939249
(3-Bromothiophen-2-yl)-(2-methylpyrazol-3-yl)methanol
CID 115381011
(2-Ethylpyrazol-3-yl)-(5-methylthiophen-2-yl)methanol
CID 49962679
(5-Bromothiophen-2-yl)-(2-ethylpyrazol-3-yl)methanol
CID 49962850
(2-Ethylpyrazol-3-yl)-thiophen-2-ylmethanol
CID 49963948
(5-Chlorothiophen-2-yl)-(2-methylpyrazol-3-yl)methanol
CID 63960723
(5-Ethylthiophen-2-yl)-(2-methylpyrazol-3-yl)methanol
CID 63960734

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-chlorothiophen-2-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanol?
The IUPAC name of (4-bromo-5-chlorothiophen-2-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanol (CID 102829923) is (4-bromo-5-chlorothiophen-2-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanol.
What is the SMILES notation for (4-bromo-5-chlorothiophen-2-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanol?
The canonical SMILES for (4-bromo-5-chlorothiophen-2-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanol is CN(C)CCn1ncc(Br)c1C(O)c1cc(Br)c(Cl)s1.
What is the InChIKey of (4-bromo-5-chlorothiophen-2-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanol?
The InChIKey is DAUMIWNSXNUBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2ClN3OS/c1-17(2)3-4-18-10(8(14)6-16-18)11(19)9-5-7(13)12(15)20-9/h5-6,11,19H,3-4H2,1-2H3.
What are the key properties of (4-bromo-5-chlorothiophen-2-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanol?
(4-bromo-5-chlorothiophen-2-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanol has a molecular weight of 443.59 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-chlorothiophen-2-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanol is sourced from PubChem (CID 102829923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).