4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylic acid

C12H14BrFN4O2 — CID 69348234

IUPAC4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylic acid
SMILESCn1nc(C#N)c(Br)c1CC1(F)CCN(C(=O)O)CC1
InChIInChI=1S/C12H14BrFN4O2/c1-17-9(10(13)8(7-15)16-17)6-12(14)2-4-18(5-3-12)11(19)20/h2-6H2,1H3,(H,19,20)
InChIKeyVSXYGNZAKHMTTM-UHFFFAOYSA-N
MW345.17 g/mol
LogP2.08
Rot. Bonds2

About 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylic acid

4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylic acid (PubChem CID 69348234) has the molecular formula C12H14BrFN4O2 and a molecular weight of 345.17 g/mol. Its IUPAC name is 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylic acid
PubChem CID69348234
Molecular FormulaC12H14BrFN4O2
Molecular Weight345.17 g/mol
Exact Mass344.03
IUPAC Name4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylic acid
SMILESCn1nc(C#N)c(Br)c1CC1(F)CCN(C(=O)O)CC1
InChIInChI=1S/C12H14BrFN4O2/c1-17-9(10(13)8(7-15)16-17)6-12(14)2-4-18(5-3-12)11(19)20/h2-6H2,1H3,(H,19,20)
InChIKeyVSXYGNZAKHMTTM-UHFFFAOYSA-N
XLogP2.08
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide
CID 67157408
4-Bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
CID 67157592
tert-butyl 4-[(4-bromo-5-cyano-2-propyl-2H-pyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 67157731
5-[(1-Acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-methylpyrazole-3-carbonitrile
CID 67157763
Tert-butyl 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 67157764
tert-butyl 4-[(4-bromo-5-cyano-2-methyl-2H-pyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 67157790
4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide
CID 67157869
4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide
CID 67157966
4-Bromo-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile
CID 67157991
4-Bromo-1-ethyl-5-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]pyrazole-3-carbonitrile
CID 67157994
4-Bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile
CID 67158131
4-Bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
CID 67158192

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylic acid (CID 69348234) is 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylic acid is Cn1nc(C#N)c(Br)c1CC1(F)CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylic acid?
The InChIKey is VSXYGNZAKHMTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4O2/c1-17-9(10(13)8(7-15)16-17)6-12(14)2-4-18(5-3-12)11(19)20/h2-6H2,1H3,(H,19,20).
What are the key properties of 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylic acid?
4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylic acid has a molecular weight of 345.17 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 69348234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).