3-(4-bromo-3-methylpyrazol-1-yl)-2-methylbutan-2-ol;3-(4-bromo-5-methylpyrazol-1-yl)-2-methylbutan-2-ol

C18H30Br2N4O2 — CID 157156921

IUPAC3-(4-bromo-3-methylpyrazol-1-yl)-2-methylbutan-2-ol;3-(4-bromo-5-methylpyrazol-1-yl)-2-methylbutan-2-ol
SMILESCc1c(Br)cnn1C(C)C(C)(C)O.Cc1nn(C(C)C(C)(C)O)cc1Br
InChIInChI=1S/2C9H15BrN2O/c1-6-8(10)5-12(11-6)7(2)9(3,4)13;1-6-8(10)5-11-12(6)7(2)9(3,4)13/h2*5,7,13H,1-4H3
InChIKeyALXMCLGUUXLGLV-UHFFFAOYSA-N
MW494.27 g/mol
LogP4.57
Rot. Bonds4

About 3-(4-bromo-3-methylpyrazol-1-yl)-2-methylbutan-2-ol;3-(4-bromo-5-methylpyrazol-1-yl)-2-methylbutan-2-ol

3-(4-bromo-3-methylpyrazol-1-yl)-2-methylbutan-2-ol;3-(4-bromo-5-methylpyrazol-1-yl)-2-methylbutan-2-ol (PubChem CID 157156921) has the molecular formula C18H30Br2N4O2 and a molecular weight of 494.27 g/mol. Its IUPAC name is 3-(4-bromo-3-methylpyrazol-1-yl)-2-methylbutan-2-ol;3-(4-bromo-5-methylpyrazol-1-yl)-2-methylbutan-2-ol.

Molecular Properties

Compound Name3-(4-bromo-3-methylpyrazol-1-yl)-2-methylbutan-2-ol;3-(4-bromo-5-methylpyrazol-1-yl)-2-methylbutan-2-ol
PubChem CID157156921
Molecular FormulaC18H30Br2N4O2
Molecular Weight494.27 g/mol
Exact Mass492.07
IUPAC Name3-(4-bromo-3-methylpyrazol-1-yl)-2-methylbutan-2-ol;3-(4-bromo-5-methylpyrazol-1-yl)-2-methylbutan-2-ol
SMILESCc1c(Br)cnn1C(C)C(C)(C)O.Cc1nn(C(C)C(C)(C)O)cc1Br
InChIInChI=1S/2C9H15BrN2O/c1-6-8(10)5-12(11-6)7(2)9(3,4)13;1-6-8(10)5-11-12(6)7(2)9(3,4)13/h2*5,7,13H,1-4H3
InChIKeyALXMCLGUUXLGLV-UHFFFAOYSA-N
XLogP4.57
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.27
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-1-[(4-bromo-3-methylpyrazol-1-yl)-phenylmethyl]-5-methylpyrazole
CID 14322688
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CID 146597430
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CID 17020886
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2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylpentan-2-ol
CID 114633735
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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)-2-methylbutan-2-ol;3-(4-bromo-5-methylpyrazol-1-yl)-2-methylbutan-2-ol?
The IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)-2-methylbutan-2-ol;3-(4-bromo-5-methylpyrazol-1-yl)-2-methylbutan-2-ol (CID 157156921) is 3-(4-bromo-3-methylpyrazol-1-yl)-2-methylbutan-2-ol;3-(4-bromo-5-methylpyrazol-1-yl)-2-methylbutan-2-ol.
What is the SMILES notation for 3-(4-bromo-3-methylpyrazol-1-yl)-2-methylbutan-2-ol;3-(4-bromo-5-methylpyrazol-1-yl)-2-methylbutan-2-ol?
The canonical SMILES for 3-(4-bromo-3-methylpyrazol-1-yl)-2-methylbutan-2-ol;3-(4-bromo-5-methylpyrazol-1-yl)-2-methylbutan-2-ol is Cc1c(Br)cnn1C(C)C(C)(C)O.Cc1nn(C(C)C(C)(C)O)cc1Br.
What is the InChIKey of 3-(4-bromo-3-methylpyrazol-1-yl)-2-methylbutan-2-ol;3-(4-bromo-5-methylpyrazol-1-yl)-2-methylbutan-2-ol?
The InChIKey is ALXMCLGUUXLGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H15BrN2O/c1-6-8(10)5-12(11-6)7(2)9(3,4)13;1-6-8(10)5-11-12(6)7(2)9(3,4)13/h2*5,7,13H,1-4H3.
What are the key properties of 3-(4-bromo-3-methylpyrazol-1-yl)-2-methylbutan-2-ol;3-(4-bromo-5-methylpyrazol-1-yl)-2-methylbutan-2-ol?
3-(4-bromo-3-methylpyrazol-1-yl)-2-methylbutan-2-ol;3-(4-bromo-5-methylpyrazol-1-yl)-2-methylbutan-2-ol has a molecular weight of 494.27 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylpyrazol-1-yl)-2-methylbutan-2-ol;3-(4-bromo-5-methylpyrazol-1-yl)-2-methylbutan-2-ol is sourced from PubChem (CID 157156921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).