4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid

C8H11BrN2O2 — CID 28842011

IUPAC4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid
SMILESCC[C@H](C)n1ncc(Br)c1C(=O)O
InChIInChI=1S/C8H11BrN2O2/c1-3-5(2)11-7(8(12)13)6(9)4-10-11/h4-5H,3H2,1-2H3,(H,12,13)/t5-/m0/s1
InChIKeyRWRDPCXJERHWDR-YFKPBYRVSA-N
MW247.09 g/mol
LogP2.31
Rot. Bonds3

About 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid

4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid (PubChem CID 28842011) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid
PubChem CID28842011
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid
SMILESCC[C@H](C)n1ncc(Br)c1C(=O)O
InChIInChI=1S/C8H11BrN2O2/c1-3-5(2)11-7(8(12)13)6(9)4-10-11/h4-5H,3H2,1-2H3,(H,12,13)/t5-/m0/s1
InChIKeyRWRDPCXJERHWDR-YFKPBYRVSA-N
XLogP2.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid with MolForge

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Related Compounds

ethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate
CID 121300379
(4-bromo-1-butan-2-ylpyrazol-5-yl)methanol
CID 132586797
4-bromo-1-(2,2-difluoroethyl)pyrazole-5-carboxylic acid
CID 122171243
2-(aminomethyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114669454
3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114668506
2-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethylbutan-1-one
CID 114670308
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone
CID 114642269
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoropropan-1-one
CID 130648385
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone
CID 107977405
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-ethylphenyl)methanone
CID 114639043
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(propylamino)ethanone
CID 114668866
4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid
CID 58356341

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid (CID 28842011) is 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid is CC[C@H](C)n1ncc(Br)c1C(=O)O.
What is the InChIKey of 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid?
The InChIKey is RWRDPCXJERHWDR-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-3-5(2)11-7(8(12)13)6(9)4-10-11/h4-5H,3H2,1-2H3,(H,12,13)/t5-/m0/s1.
What are the key properties of 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid?
4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid has a molecular weight of 247.09 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 28842011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).