1-(4-bromo-1-propylpyrazol-5-yl)-2-ethyl-2-methoxybutan-1-ol

C13H23BrN2O2 — CID 114645774

IUPAC1-(4-bromo-1-propylpyrazol-5-yl)-2-ethyl-2-methoxybutan-1-ol
SMILESCCCn1ncc(Br)c1C(O)C(CC)(CC)OC
InChIInChI=1S/C13H23BrN2O2/c1-5-8-16-11(10(14)9-15-16)12(17)13(6-2,7-3)18-4/h9,12,17H,5-8H2,1-4H3
InChIKeyMLVSUZADWZHAPR-UHFFFAOYSA-N
MW319.24 g/mol
LogP3.29
Rot. Bonds7

About 1-(4-bromo-1-propylpyrazol-5-yl)-2-ethyl-2-methoxybutan-1-ol

1-(4-bromo-1-propylpyrazol-5-yl)-2-ethyl-2-methoxybutan-1-ol (PubChem CID 114645774) has the molecular formula C13H23BrN2O2 and a molecular weight of 319.24 g/mol. Its IUPAC name is 1-(4-bromo-1-propylpyrazol-5-yl)-2-ethyl-2-methoxybutan-1-ol.

Molecular Properties

Compound Name1-(4-bromo-1-propylpyrazol-5-yl)-2-ethyl-2-methoxybutan-1-ol
PubChem CID114645774
Molecular FormulaC13H23BrN2O2
Molecular Weight319.24 g/mol
Exact Mass318.09
IUPAC Name1-(4-bromo-1-propylpyrazol-5-yl)-2-ethyl-2-methoxybutan-1-ol
SMILESCCCn1ncc(Br)c1C(O)C(CC)(CC)OC
InChIInChI=1S/C13H23BrN2O2/c1-5-8-16-11(10(14)9-15-16)12(17)13(6-2,7-3)18-4/h9,12,17H,5-8H2,1-4H3
InChIKeyMLVSUZADWZHAPR-UHFFFAOYSA-N
XLogP3.29
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-2-methoxy-1-(4-methoxy-1-propylpyrazol-5-yl)butan-1-ol
CID 114645771
(1S)-1-(4-bromo-1-propylpyrazol-5-yl)-2,2,2-trifluoroethanol
CID 104940519
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(dimethylamino)-2-ethylbutan-1-ol
CID 114644489
1-(4-bromo-1-propylpyrazol-5-yl)pentan-1-ol
CID 114635613
1-(4-bromo-1-propylpyrazol-5-yl)hexan-1-ol
CID 114635714
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropane-1,2-diol
CID 103449119
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-2-methoxy-2-methylpropan-1-amine
CID 114657423
1-(4-bromo-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanol
CID 114643865
1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanyl-N-ethylethanamine
CID 114653804
[1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanylethyl]hydrazine
CID 105226609
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methyl-2-pyrrolidin-1-ylbutan-1-ol
CID 114644453
1-(4-bromo-1-propylpyrazol-5-yl)-2-(4-fluorophenyl)ethanol
CID 114642960

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-2-ethyl-2-methoxybutan-1-ol?
The IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-2-ethyl-2-methoxybutan-1-ol (CID 114645774) is 1-(4-bromo-1-propylpyrazol-5-yl)-2-ethyl-2-methoxybutan-1-ol.
What is the SMILES notation for 1-(4-bromo-1-propylpyrazol-5-yl)-2-ethyl-2-methoxybutan-1-ol?
The canonical SMILES for 1-(4-bromo-1-propylpyrazol-5-yl)-2-ethyl-2-methoxybutan-1-ol is CCCn1ncc(Br)c1C(O)C(CC)(CC)OC.
What is the InChIKey of 1-(4-bromo-1-propylpyrazol-5-yl)-2-ethyl-2-methoxybutan-1-ol?
The InChIKey is MLVSUZADWZHAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O2/c1-5-8-16-11(10(14)9-15-16)12(17)13(6-2,7-3)18-4/h9,12,17H,5-8H2,1-4H3.
What are the key properties of 1-(4-bromo-1-propylpyrazol-5-yl)-2-ethyl-2-methoxybutan-1-ol?
1-(4-bromo-1-propylpyrazol-5-yl)-2-ethyl-2-methoxybutan-1-ol has a molecular weight of 319.24 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propylpyrazol-5-yl)-2-ethyl-2-methoxybutan-1-ol is sourced from PubChem (CID 114645774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).