5-bromo-N-[cyano-(1-phenylpyrazol-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide

C17H12BrN5O2 — CID 167972145

IUPAC5-bromo-N-[cyano-(1-phenylpyrazol-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
SMILESN#CC(NC(=O)c1c[nH]c(=O)c(Br)c1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H12BrN5O2/c18-14-6-11(8-20-17(14)25)16(24)22-15(7-19)12-9-21-23(10-12)13-4-2-1-3-5-13/h1-6,8-10,15H,(H,20,25)(H,22,24)
InChIKeyJDHIDMXFCZCZNX-UHFFFAOYSA-N
MW398.22 g/mol
LogP2.32
Rot. Bonds4

About 5-bromo-N-[cyano-(1-phenylpyrazol-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide

5-bromo-N-[cyano-(1-phenylpyrazol-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 167972145) has the molecular formula C17H12BrN5O2 and a molecular weight of 398.22 g/mol. Its IUPAC name is 5-bromo-N-[cyano-(1-phenylpyrazol-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[cyano-(1-phenylpyrazol-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
PubChem CID167972145
Molecular FormulaC17H12BrN5O2
Molecular Weight398.22 g/mol
Exact Mass397.02
IUPAC Name5-bromo-N-[cyano-(1-phenylpyrazol-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
SMILESN#CC(NC(=O)c1c[nH]c(=O)c(Br)c1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H12BrN5O2/c18-14-6-11(8-20-17(14)25)16(24)22-15(7-19)12-9-21-23(10-12)13-4-2-1-3-5-13/h1-6,8-10,15H,(H,20,25)(H,22,24)
InChIKeyJDHIDMXFCZCZNX-UHFFFAOYSA-N
XLogP2.32
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[cyano-(1-phenylpyrazol-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[cyano-(1-phenylpyrazol-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide (CID 167972145) is 5-bromo-N-[cyano-(1-phenylpyrazol-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[cyano-(1-phenylpyrazol-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[cyano-(1-phenylpyrazol-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide is N#CC(NC(=O)c1c[nH]c(=O)c(Br)c1)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 5-bromo-N-[cyano-(1-phenylpyrazol-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is JDHIDMXFCZCZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN5O2/c18-14-6-11(8-20-17(14)25)16(24)22-15(7-19)12-9-21-23(10-12)13-4-2-1-3-5-13/h1-6,8-10,15H,(H,20,25)(H,22,24).
What are the key properties of 5-bromo-N-[cyano-(1-phenylpyrazol-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide?
5-bromo-N-[cyano-(1-phenylpyrazol-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 398.22 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[cyano-(1-phenylpyrazol-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 167972145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).