1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol

C15H27BrN2O2 — CID 103459826

IUPAC1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol
SMILESCCc1nn(CC)c(CC(O)C(O)C(CC)CC)c1Br
InChIInChI=1S/C15H27BrN2O2/c1-5-10(6-2)15(20)13(19)9-12-14(16)11(7-3)17-18(12)8-4/h10,13,15,19-20H,5-9H2,1-4H3
InChIKeyKBLUIPOCHCMOQD-UHFFFAOYSA-N
MW347.30 g/mol
LogP2.93
Rot. Bonds8

About 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol

1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol (PubChem CID 103459826) has the molecular formula C15H27BrN2O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol.

Molecular Properties

Compound Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol
PubChem CID103459826
Molecular FormulaC15H27BrN2O2
Molecular Weight347.30 g/mol
Exact Mass346.13
IUPAC Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol
SMILESCCc1nn(CC)c(CC(O)C(O)C(CC)CC)c1Br
InChIInChI=1S/C15H27BrN2O2/c1-5-10(6-2)15(20)13(19)9-12-14(16)11(7-3)17-18(12)8-4/h10,13,15,19-20H,5-9H2,1-4H3
InChIKeyKBLUIPOCHCMOQD-UHFFFAOYSA-N
XLogP2.93
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole
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CID 106693847
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(1-ethoxycyclopentyl)ethanol
CID 116753161
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol?
The IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol (CID 103459826) is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol.
What is the SMILES notation for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol?
The canonical SMILES for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol is CCc1nn(CC)c(CC(O)C(O)C(CC)CC)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol?
The InChIKey is KBLUIPOCHCMOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrN2O2/c1-5-10(6-2)15(20)13(19)9-12-14(16)11(7-3)17-18(12)8-4/h10,13,15,19-20H,5-9H2,1-4H3.
What are the key properties of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol?
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol has a molecular weight of 347.30 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol is sourced from PubChem (CID 103459826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).