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

C19H14BrFN6O2 — CID 25156709

IUPAC3-bromo-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1F
InChIInChI=1S/C19H14BrFN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29)
InChIKeyGNEPBBZJVVNTMR-UHFFFAOYSA-N
MW457.26 g/mol
LogP2.96
Rot. Bonds4

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

3-bromo-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 25156709) has the molecular formula C19H14BrFN6O2 and a molecular weight of 457.26 g/mol. Its IUPAC name is 3-bromo-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide
PubChem CID25156709
Molecular FormulaC19H14BrFN6O2
Molecular Weight457.26 g/mol
Exact Mass456.03
IUPAC Name3-bromo-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1F
InChIInChI=1S/C19H14BrFN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29)
InChIKeyGNEPBBZJVVNTMR-UHFFFAOYSA-N
XLogP2.96
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.26
LogP ≤ 52.96
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-(methylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide (CID 25156709) is 3-bromo-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide is CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1F.
What is the InChIKey of 3-bromo-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is GNEPBBZJVVNTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29).
What are the key properties of 3-bromo-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide?
3-bromo-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 457.26 g/mol, XLogP of 2.96, 4 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-(methylcarbamoyl)phenyl]-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 25156709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).