(1-benzyl-4-bromo-3-methylpyrazol-5-yl)methanol;ethyl 1-benzyl-4-bromo-3-methylpyrazole-5-carboxylate

C26H28Br2N4O3 — CID 165067539

IUPAC(1-benzyl-4-bromo-3-methylpyrazol-5-yl)methanol;ethyl 1-benzyl-4-bromo-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Br)c(C)nn1Cc1ccccc1.Cc1nn(Cc2ccccc2)c(CO)c1Br
InChIInChI=1S/C14H15BrN2O2.C12H13BrN2O/c1-3-19-14(18)13-12(15)10(2)16-17(13)9-11-7-5-4-6-8-11;1-9-12(13)11(8-16)15(14-9)7-10-5-3-2-4-6-10/h4-8H,3,9H2,1-2H3;2-6,16H,7-8H2,1H3
InChIKeySFEOTODNMFJXNK-UHFFFAOYSA-N
MW604.34 g/mol
LogP5.67
Rot. Bonds7

About (1-benzyl-4-bromo-3-methylpyrazol-5-yl)methanol;ethyl 1-benzyl-4-bromo-3-methylpyrazole-5-carboxylate

(1-benzyl-4-bromo-3-methylpyrazol-5-yl)methanol;ethyl 1-benzyl-4-bromo-3-methylpyrazole-5-carboxylate (PubChem CID 165067539) has the molecular formula C26H28Br2N4O3 and a molecular weight of 604.34 g/mol. Its IUPAC name is (1-benzyl-4-bromo-3-methylpyrazol-5-yl)methanol;ethyl 1-benzyl-4-bromo-3-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(1-benzyl-4-bromo-3-methylpyrazol-5-yl)methanol;ethyl 1-benzyl-4-bromo-3-methylpyrazole-5-carboxylate
PubChem CID165067539
Molecular FormulaC26H28Br2N4O3
Molecular Weight604.34 g/mol
Exact Mass602.05
IUPAC Name(1-benzyl-4-bromo-3-methylpyrazol-5-yl)methanol;ethyl 1-benzyl-4-bromo-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Br)c(C)nn1Cc1ccccc1.Cc1nn(Cc2ccccc2)c(CO)c1Br
InChIInChI=1S/C14H15BrN2O2.C12H13BrN2O/c1-3-19-14(18)13-12(15)10(2)16-17(13)9-11-7-5-4-6-8-11;1-9-12(13)11(8-16)15(14-9)7-10-5-3-2-4-6-10/h4-8H,3,9H2,1-2H3;2-6,16H,7-8H2,1H3
InChIKeySFEOTODNMFJXNK-UHFFFAOYSA-N
XLogP5.67
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.34
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-4-bromo-3-methylpyrazol-5-yl)methanol;ethyl 1-benzyl-4-bromo-3-methylpyrazole-5-carboxylate?
The IUPAC name of (1-benzyl-4-bromo-3-methylpyrazol-5-yl)methanol;ethyl 1-benzyl-4-bromo-3-methylpyrazole-5-carboxylate (CID 165067539) is (1-benzyl-4-bromo-3-methylpyrazol-5-yl)methanol;ethyl 1-benzyl-4-bromo-3-methylpyrazole-5-carboxylate.
What is the SMILES notation for (1-benzyl-4-bromo-3-methylpyrazol-5-yl)methanol;ethyl 1-benzyl-4-bromo-3-methylpyrazole-5-carboxylate?
The canonical SMILES for (1-benzyl-4-bromo-3-methylpyrazol-5-yl)methanol;ethyl 1-benzyl-4-bromo-3-methylpyrazole-5-carboxylate is CCOC(=O)c1c(Br)c(C)nn1Cc1ccccc1.Cc1nn(Cc2ccccc2)c(CO)c1Br.
What is the InChIKey of (1-benzyl-4-bromo-3-methylpyrazol-5-yl)methanol;ethyl 1-benzyl-4-bromo-3-methylpyrazole-5-carboxylate?
The InChIKey is SFEOTODNMFJXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2.C12H13BrN2O/c1-3-19-14(18)13-12(15)10(2)16-17(13)9-11-7-5-4-6-8-11;1-9-12(13)11(8-16)15(14-9)7-10-5-3-2-4-6-10/h4-8H,3,9H2,1-2H3;2-6,16H,7-8H2,1H3.
What are the key properties of (1-benzyl-4-bromo-3-methylpyrazol-5-yl)methanol;ethyl 1-benzyl-4-bromo-3-methylpyrazole-5-carboxylate?
(1-benzyl-4-bromo-3-methylpyrazol-5-yl)methanol;ethyl 1-benzyl-4-bromo-3-methylpyrazole-5-carboxylate has a molecular weight of 604.34 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-4-bromo-3-methylpyrazol-5-yl)methanol;ethyl 1-benzyl-4-bromo-3-methylpyrazole-5-carboxylate is sourced from PubChem (CID 165067539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).