3-bromo-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide

C21H18BrFN6O2 — CID 25156708

IUPAC3-bromo-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Br)nn1-c1ncccc1F
InChIInChI=1S/C21H18BrFN6O2/c1-11(2)26-20(30)14-8-13(10-24)7-12(3)18(14)27-21(31)16-9-17(22)28-29(16)19-15(23)5-4-6-25-19/h4-9,11H,1-3H3,(H,26,30)(H,27,31)
InChIKeyRLRSPZGOQPQGQV-UHFFFAOYSA-N
MW485.32 g/mol
LogP3.74
Rot. Bonds5

About 3-bromo-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide

3-bromo-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 25156708) has the molecular formula C21H18BrFN6O2 and a molecular weight of 485.32 g/mol. Its IUPAC name is 3-bromo-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide
PubChem CID25156708
Molecular FormulaC21H18BrFN6O2
Molecular Weight485.32 g/mol
Exact Mass484.07
IUPAC Name3-bromo-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Br)nn1-c1ncccc1F
InChIInChI=1S/C21H18BrFN6O2/c1-11(2)26-20(30)14-8-13(10-24)7-12(3)18(14)27-21(31)16-9-17(22)28-29(16)19-15(23)5-4-6-25-19/h4-9,11H,1-3H3,(H,26,30)(H,27,31)
InChIKeyRLRSPZGOQPQGQV-UHFFFAOYSA-N
XLogP3.74
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.32
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide (CID 25156708) is 3-bromo-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Br)nn1-c1ncccc1F.
What is the InChIKey of 3-bromo-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is RLRSPZGOQPQGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN6O2/c1-11(2)26-20(30)14-8-13(10-24)7-12(3)18(14)27-21(31)16-9-17(22)28-29(16)19-15(23)5-4-6-25-19/h4-9,11H,1-3H3,(H,26,30)(H,27,31).
What are the key properties of 3-bromo-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide?
3-bromo-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 485.32 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 25156708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).