4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide

C16H23BrFN5O — CID 67157966

IUPAC4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide
SMILESCCn1nc(C#N)c(Br)c1CC1(F)CCN(C(=O)NC(C)C)CC1
InChIInChI=1S/C16H23BrFN5O/c1-4-23-13(14(17)12(10-19)21-23)9-16(18)5-7-22(8-6-16)15(24)20-11(2)3/h11H,4-9H2,1-3H3,(H,20,24)
InChIKeyRWOJDJLMXQHLLE-UHFFFAOYSA-N
MW400.30 g/mol
LogP3.00
Rot. Bonds4

About 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide

4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide (PubChem CID 67157966) has the molecular formula C16H23BrFN5O and a molecular weight of 400.30 g/mol. Its IUPAC name is 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide
PubChem CID67157966
Molecular FormulaC16H23BrFN5O
Molecular Weight400.30 g/mol
Exact Mass399.11
IUPAC Name4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide
SMILESCCn1nc(C#N)c(Br)c1CC1(F)CCN(C(=O)NC(C)C)CC1
InChIInChI=1S/C16H23BrFN5O/c1-4-23-13(14(17)12(10-19)21-23)9-16(18)5-7-22(8-6-16)15(24)20-11(2)3/h11H,4-9H2,1-3H3,(H,20,24)
InChIKeyRWOJDJLMXQHLLE-UHFFFAOYSA-N
XLogP3.00
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 53.00
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
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-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
5-[(1-Acetyl-4-fluoropiperidin-4-yl)methyl]-4-bromo-1-ethylpyrazole-3-carbonitrile
CID 67158455
4-Bromo-5-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile
CID 69348096
4-[(4-Bromo-5-cyano-2-methylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylic acid
CID 69348234
3-[(4-Bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-fluoropiperidine
CID 112562825

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide (CID 67157966) is 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide is CCn1nc(C#N)c(Br)c1CC1(F)CCN(C(=O)NC(C)C)CC1.
What is the InChIKey of 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide?
The InChIKey is RWOJDJLMXQHLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFN5O/c1-4-23-13(14(17)12(10-19)21-23)9-16(18)5-7-22(8-6-16)15(24)20-11(2)3/h11H,4-9H2,1-3H3,(H,20,24).
What are the key properties of 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide?
4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide has a molecular weight of 400.30 g/mol, XLogP of 3.00, 4 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-ethylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 67157966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).