3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol

C12H22BrN3O2 — CID 66186937

IUPAC3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
SMILESCCc1nn(CC)c(CNCC(C)(O)CO)c1Br
InChIInChI=1S/C12H22BrN3O2/c1-4-9-11(13)10(16(5-2)15-9)6-14-7-12(3,18)8-17/h14,17-18H,4-8H2,1-3H3
InChIKeyYLLRXTYLRGFWES-UHFFFAOYSA-N
MW320.23 g/mol
LogP1.06
Rot. Bonds7

About 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol

3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol (PubChem CID 66186937) has the molecular formula C12H22BrN3O2 and a molecular weight of 320.23 g/mol. Its IUPAC name is 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
PubChem CID66186937
Molecular FormulaC12H22BrN3O2
Molecular Weight320.23 g/mol
Exact Mass319.09
IUPAC Name3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
SMILESCCc1nn(CC)c(CNCC(C)(O)CO)c1Br
InChIInChI=1S/C12H22BrN3O2/c1-4-9-11(13)10(16(5-2)15-9)6-14-7-12(3,18)8-17/h14,17-18H,4-8H2,1-3H3
InChIKeyYLLRXTYLRGFWES-UHFFFAOYSA-N
XLogP1.06
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
CID 66186716
1-(4-bromo-1,3-diethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol
CID 66037713
3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
CID 66186709
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83142524
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 113293882
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 113293848
1-(4-bromo-1,3-diethylpyrazol-5-yl)-2-methylheptan-2-ol
CID 80558058
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine
CID 107233054
4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole
CID 79448216
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine
CID 80585526
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107412567
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-chloro-3-methylpentan-3-amine
CID 114152909

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol (CID 66186937) is 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol is CCc1nn(CC)c(CNCC(C)(O)CO)c1Br.
What is the InChIKey of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol?
The InChIKey is YLLRXTYLRGFWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3O2/c1-4-9-11(13)10(16(5-2)15-9)6-14-7-12(3,18)8-17/h14,17-18H,4-8H2,1-3H3.
What are the key properties of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol?
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol has a molecular weight of 320.23 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 66186937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).