3-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]pyrazine-2-carboxylic acid

C16H12BrN5O3 — CID 2810803

IUPAC3-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCn1cc(Br)c(-c2cccc(NC(=O)c3nccnc3C(=O)O)c2)n1
InChIInChI=1S/C16H12BrN5O3/c1-22-8-11(17)12(21-22)9-3-2-4-10(7-9)20-15(23)13-14(16(24)25)19-6-5-18-13/h2-8H,1H3,(H,20,23)(H,24,25)
InChIKeyCLZSCRDQZHZKDE-UHFFFAOYSA-N
MW402.21 g/mol
LogP2.59
Rot. Bonds4

About 3-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]pyrazine-2-carboxylic acid

3-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 2810803) has the molecular formula C16H12BrN5O3 and a molecular weight of 402.21 g/mol. Its IUPAC name is 3-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]pyrazine-2-carboxylic acid
PubChem CID2810803
Molecular FormulaC16H12BrN5O3
Molecular Weight402.21 g/mol
Exact Mass401.01
IUPAC Name3-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCn1cc(Br)c(-c2cccc(NC(=O)c3nccnc3C(=O)O)c2)n1
InChIInChI=1S/C16H12BrN5O3/c1-22-8-11(17)12(21-22)9-3-2-4-10(7-9)20-15(23)13-14(16(24)25)19-6-5-18-13/h2-8H,1H3,(H,20,23)(H,24,25)
InChIKeyCLZSCRDQZHZKDE-UHFFFAOYSA-N
XLogP2.59
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.21
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]pyrazine-2-carboxylic acid (CID 2810803) is 3-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]pyrazine-2-carboxylic acid is Cn1cc(Br)c(-c2cccc(NC(=O)c3nccnc3C(=O)O)c2)n1.
What is the InChIKey of 3-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is CLZSCRDQZHZKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5O3/c1-22-8-11(17)12(21-22)9-3-2-4-10(7-9)20-15(23)13-14(16(24)25)19-6-5-18-13/h2-8H,1H3,(H,20,23)(H,24,25).
What are the key properties of 3-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]pyrazine-2-carboxylic acid?
3-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 402.21 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 2810803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).