N-(2-bromo-5-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide

C12H12BrN3O2 — CID 63999244

IUPACN-(2-bromo-5-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(Br)c(NC(=O)c2cn[nH]c2C)c1
InChIInChI=1S/C12H12BrN3O2/c1-7-9(6-14-16-7)12(17)15-11-5-8(18-2)3-4-10(11)13/h3-6H,1-2H3,(H,14,16)(H,15,17)
InChIKeyDHAHUYGVSPBSFK-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.74
Rot. Bonds3

About N-(2-bromo-5-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide

N-(2-bromo-5-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 63999244) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is N-(2-bromo-5-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-5-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID63999244
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC NameN-(2-bromo-5-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(Br)c(NC(=O)c2cn[nH]c2C)c1
InChIInChI=1S/C12H12BrN3O2/c1-7-9(6-14-16-7)12(17)15-11-5-8(18-2)3-4-10(11)13/h3-6H,1-2H3,(H,14,16)(H,15,17)
InChIKeyDHAHUYGVSPBSFK-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-(2-bromo-5-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(2-bromo-5-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide (CID 63999244) is N-(2-bromo-5-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-bromo-5-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(2-bromo-5-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide is COc1ccc(Br)c(NC(=O)c2cn[nH]c2C)c1.
What is the InChIKey of N-(2-bromo-5-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is DHAHUYGVSPBSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-7-9(6-14-16-7)12(17)15-11-5-8(18-2)3-4-10(11)13/h3-6H,1-2H3,(H,14,16)(H,15,17).
What are the key properties of N-(2-bromo-5-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide?
N-(2-bromo-5-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-(2-bromo-5-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 63999244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).