methyl 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanoate

C9H13BrN2O2 — CID 79629172

IUPACmethyl 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1cc(Br)cn1
InChIInChI=1S/C9H13BrN2O2/c1-9(2,8(13)14-3)6-12-5-7(10)4-11-12/h4-5H,6H2,1-3H3
InChIKeyIOJYFTXWWBREPI-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.84
Rot. Bonds3

About methyl 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanoate

methyl 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanoate (PubChem CID 79629172) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is methyl 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanoate
PubChem CID79629172
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Namemethyl 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1cc(Br)cn1
InChIInChI=1S/C9H13BrN2O2/c1-9(2,8(13)14-3)6-12-5-7(10)4-11-12/h4-5H,6H2,1-3H3
InChIKeyIOJYFTXWWBREPI-UHFFFAOYSA-N
XLogP1.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(4-bromo-1H-pyrazol-1-yl)-2-methylpropanoate
CID 59231678
4-bromo-1-(3-methoxypropyl)-1H-pyrazole
CID 50989302
3-(4-methyl-1H-pyrazol-1-yl)propanoic acid
CID 4179918
3-(4-bromo-1H-pyrazol-1-yl)propanoic acid
CID 7018449
ethyl 2-(4-bromo-1H-pyrazol-1-yl)acetate
CID 7017475
3-(4-Bromo-1H-pyrazol-1-yl)-2-methylpropanoic acid
CID 16640639
methyl 2-(4-bromo-1H-pyrazol-1-yl)propanoate
CID 17024860
methyl 3-(4-bromo-1H-pyrazol-1-yl)propanoate
CID 23006107
Methyl 2-(4-bromo-1H-pyrazol-1-yl)acetate
CID 26967051
4-bromo-1-[(3-methyloxetan-3-yl)methyl]-1H-pyrazole
CID 66918891
methyl 3-(3-bromo-1H-pyrazol-1-yl)propanoate
CID 119056330
ethyl 3-(4-bromo-1H-pyrazol-1-yl)-2-methylpropanoate
CID 61715295

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanoate (CID 79629172) is methyl 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cn1cc(Br)cn1.
What is the InChIKey of methyl 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanoate?
The InChIKey is IOJYFTXWWBREPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-9(2,8(13)14-3)6-12-5-7(10)4-11-12/h4-5H,6H2,1-3H3.
What are the key properties of methyl 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanoate?
methyl 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanoate has a molecular weight of 261.12 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromopyrazol-1-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 79629172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).