ethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate

C10H15BrN2O2 — CID 121300379

IUPACethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Br)cnn1[C@@H](C)CC
InChIInChI=1S/C10H15BrN2O2/c1-4-7(3)13-9(8(11)6-12-13)10(14)15-5-2/h6-7H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyBMGJXSOXHPUSPS-ZETCQYMHSA-N
MW275.15 g/mol
LogP2.79
Rot. Bonds4

About ethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate

ethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate (PubChem CID 121300379) has the molecular formula C10H15BrN2O2 and a molecular weight of 275.15 g/mol. Its IUPAC name is ethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate
PubChem CID121300379
Molecular FormulaC10H15BrN2O2
Molecular Weight275.15 g/mol
Exact Mass274.03
IUPAC Nameethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Br)cnn1[C@@H](C)CC
InChIInChI=1S/C10H15BrN2O2/c1-4-7(3)13-9(8(11)6-12-13)10(14)15-5-2/h6-7H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyBMGJXSOXHPUSPS-ZETCQYMHSA-N
XLogP2.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid
CID 28842011
ethyl 1-butan-2-yl-5-chloropyrazole-4-carboxylate
CID 172748039
ethyl 4-bromo-1-butylpyrazole-5-carboxylate
CID 122171224
ethyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117219180
ethyl 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate
CID 122171230
(4-bromo-1-butan-2-ylpyrazol-5-yl)methanol
CID 132586797
ethyl 3-amino-1-butan-2-yl-4-chloropyrazole-5-carboxylate
CID 19619970
3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114668506
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-ethylphenyl)methanone
CID 114639043
2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114669454
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone
CID 107977405
2-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethylbutan-1-one
CID 114670308

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate (CID 121300379) is ethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate is CCOC(=O)c1c(Br)cnn1[C@@H](C)CC.
What is the InChIKey of ethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate?
The InChIKey is BMGJXSOXHPUSPS-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15BrN2O2/c1-4-7(3)13-9(8(11)6-12-13)10(14)15-5-2/h6-7H,4-5H2,1-3H3/t7-/m0/s1.
What are the key properties of ethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate?
ethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate has a molecular weight of 275.15 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate is sourced from PubChem (CID 121300379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).