ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate

C12H17BrN2O3 — CID 135343158

IUPACethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)c(C)c1Br
InChIInChI=1S/C12H17BrN2O3/c1-3-17-12(16)11-10(13)8(2)15(14-11)9-6-4-5-7-18-9/h9H,3-7H2,1-2H3
InChIKeyDDUPQGWYBFSHBW-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.83
Rot. Bonds3

About ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate

ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate (PubChem CID 135343158) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate
PubChem CID135343158
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Nameethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)c(C)c1Br
InChIInChI=1S/C12H17BrN2O3/c1-3-17-12(16)11-10(13)8(2)15(14-11)9-6-4-5-7-18-9/h9H,3-7H2,1-2H3
InChIKeyDDUPQGWYBFSHBW-UHFFFAOYSA-N
XLogP2.83
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-amino-4-bromo-1-cyclopentylpyrazole-3-carboxylate
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ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate
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ethyl 4-(8-chloro-3-methylisoquinolin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 140921217
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ethyl 3-[(2-methylpropan-2-yl)oxymethyl]-1-(oxan-2-yl)pyrazole-5-carboxylate
CID 155430804
ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
CID 165127694
[4-bromo-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methoxy-tert-butyl-dimethyl-λ4-sulfane
CID 155744069
ethyl (2R,4R)-7-bromo-1,9-diazatricyclo[4.3.0.02,4]nona-6,8-diene-8-carboxylate
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ethyl 1'-cyclohexylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-3'-carboxylate
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CID 66920492

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate (CID 135343158) is ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate is CCOC(=O)c1nn(C2CCCCO2)c(C)c1Br.
What is the InChIKey of ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate?
The InChIKey is DDUPQGWYBFSHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-3-17-12(16)11-10(13)8(2)15(14-11)9-6-4-5-7-18-9/h9H,3-7H2,1-2H3.
What are the key properties of ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate?
ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate has a molecular weight of 317.18 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 135343158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).