4-bromo-1-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide

C8H9BrN6O — CID 138005705

IUPAC4-bromo-1-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide
SMILESCc1nc(NC(=O)c2c(Br)cnn2C)n[nH]1
InChIInChI=1S/C8H9BrN6O/c1-4-11-8(14-13-4)12-7(16)6-5(9)3-10-15(6)2/h3H,1-2H3,(H2,11,12,13,14,16)
InChIKeyTZPSXRQJKRXDDA-UHFFFAOYSA-N
MW285.11 g/mol
LogP0.86
Rot. Bonds2

About 4-bromo-1-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide

4-bromo-1-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide (PubChem CID 138005705) has the molecular formula C8H9BrN6O and a molecular weight of 285.11 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide
PubChem CID138005705
Molecular FormulaC8H9BrN6O
Molecular Weight285.11 g/mol
Exact Mass284.00
IUPAC Name4-bromo-1-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide
SMILESCc1nc(NC(=O)c2c(Br)cnn2C)n[nH]1
InChIInChI=1S/C8H9BrN6O/c1-4-11-8(14-13-4)12-7(16)6-5(9)3-10-15(6)2/h3H,1-2H3,(H2,11,12,13,14,16)
InChIKeyTZPSXRQJKRXDDA-UHFFFAOYSA-N
XLogP0.86
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.11
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide (CID 138005705) is 4-bromo-1-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide is Cc1nc(NC(=O)c2c(Br)cnn2C)n[nH]1.
What is the InChIKey of 4-bromo-1-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide?
The InChIKey is TZPSXRQJKRXDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN6O/c1-4-11-8(14-13-4)12-7(16)6-5(9)3-10-15(6)2/h3H,1-2H3,(H2,11,12,13,14,16).
What are the key properties of 4-bromo-1-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide?
4-bromo-1-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide has a molecular weight of 285.11 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 138005705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).