N-(4-bromo-3-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide

C12H12BrN3O2 — CID 71865916

IUPACN-(4-bromo-3-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide
SMILESCOc1cc(NC(=O)c2cn[nH]c2C)ccc1Br
InChIInChI=1S/C12H12BrN3O2/c1-7-9(6-14-16-7)12(17)15-8-3-4-10(13)11(5-8)18-2/h3-6H,1-2H3,(H,14,16)(H,15,17)
InChIKeyNVGMPLLIHQWBOB-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.74
Rot. Bonds3

About N-(4-bromo-3-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide

N-(4-bromo-3-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 71865916) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID71865916
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC NameN-(4-bromo-3-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide
SMILESCOc1cc(NC(=O)c2cn[nH]c2C)ccc1Br
InChIInChI=1S/C12H12BrN3O2/c1-7-9(6-14-16-7)12(17)15-8-3-4-10(13)11(5-8)18-2/h3-6H,1-2H3,(H,14,16)(H,15,17)
InChIKeyNVGMPLLIHQWBOB-UHFFFAOYSA-N
XLogP2.74
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide (CID 71865916) is N-(4-bromo-3-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide is COc1cc(NC(=O)c2cn[nH]c2C)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is NVGMPLLIHQWBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-7-9(6-14-16-7)12(17)15-8-3-4-10(13)11(5-8)18-2/h3-6H,1-2H3,(H,14,16)(H,15,17).
What are the key properties of N-(4-bromo-3-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide?
N-(4-bromo-3-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 310.15 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 71865916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).