4-bromo-N-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide

C12H12BrN3O2 — CID 891892

IUPAC4-bromo-N-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
SMILESCOc1ccccc1NC(=O)c1c(Br)cnn1C
InChIInChI=1S/C12H12BrN3O2/c1-16-11(8(13)7-14-16)12(17)15-9-5-3-4-6-10(9)18-2/h3-7H,1-2H3,(H,15,17)
InChIKeyRWUCPSGBANJUPW-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.44
Rot. Bonds3

About 4-bromo-N-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide

4-bromo-N-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 891892) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 4-bromo-N-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
PubChem CID891892
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name4-bromo-N-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
SMILESCOc1ccccc1NC(=O)c1c(Br)cnn1C
InChIInChI=1S/C12H12BrN3O2/c1-16-11(8(13)7-14-16)12(17)15-9-5-3-4-6-10(9)18-2/h3-7H,1-2H3,(H,15,17)
InChIKeyRWUCPSGBANJUPW-UHFFFAOYSA-N
XLogP2.44
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide (CID 891892) is 4-bromo-N-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide is COc1ccccc1NC(=O)c1c(Br)cnn1C.
What is the InChIKey of 4-bromo-N-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is RWUCPSGBANJUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-16-11(8(13)7-14-16)12(17)15-9-5-3-4-6-10(9)18-2/h3-7H,1-2H3,(H,15,17).
What are the key properties of 4-bromo-N-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
4-bromo-N-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 310.15 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 891892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).