5-bromo-N-[(2R)-1-cyanobutan-2-yl]-1H-pyrazole-3-carboxamide

C9H11BrN4O — CID 125419500

IUPAC5-bromo-N-[(2R)-1-cyanobutan-2-yl]-1H-pyrazole-3-carboxamide
SMILESCC[C@H](CC#N)NC(=O)c1cc(Br)[nH]n1
InChIInChI=1S/C9H11BrN4O/c1-2-6(3-4-11)12-9(15)7-5-8(10)14-13-7/h5-6H,2-3H2,1H3,(H,12,15)(H,13,14)/t6-/m1/s1
InChIKeyXELTVKLUELJSEC-ZCFIWIBFSA-N
MW271.12 g/mol
LogP1.59
Rot. Bonds4

About 5-bromo-N-[(2R)-1-cyanobutan-2-yl]-1H-pyrazole-3-carboxamide

5-bromo-N-[(2R)-1-cyanobutan-2-yl]-1H-pyrazole-3-carboxamide (PubChem CID 125419500) has the molecular formula C9H11BrN4O and a molecular weight of 271.12 g/mol. Its IUPAC name is 5-bromo-N-[(2R)-1-cyanobutan-2-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2R)-1-cyanobutan-2-yl]-1H-pyrazole-3-carboxamide
PubChem CID125419500
Molecular FormulaC9H11BrN4O
Molecular Weight271.12 g/mol
Exact Mass270.01
IUPAC Name5-bromo-N-[(2R)-1-cyanobutan-2-yl]-1H-pyrazole-3-carboxamide
SMILESCC[C@H](CC#N)NC(=O)c1cc(Br)[nH]n1
InChIInChI=1S/C9H11BrN4O/c1-2-6(3-4-11)12-9(15)7-5-8(10)14-13-7/h5-6H,2-3H2,1H3,(H,12,15)(H,13,14)/t6-/m1/s1
InChIKeyXELTVKLUELJSEC-ZCFIWIBFSA-N
XLogP1.59
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.12
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2R)-1-cyanobutan-2-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-bromo-N-[(2R)-1-cyanobutan-2-yl]-1H-pyrazole-3-carboxamide (CID 125419500) is 5-bromo-N-[(2R)-1-cyanobutan-2-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2R)-1-cyanobutan-2-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(2R)-1-cyanobutan-2-yl]-1H-pyrazole-3-carboxamide is CC[C@H](CC#N)NC(=O)c1cc(Br)[nH]n1.
What is the InChIKey of 5-bromo-N-[(2R)-1-cyanobutan-2-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is XELTVKLUELJSEC-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H11BrN4O/c1-2-6(3-4-11)12-9(15)7-5-8(10)14-13-7/h5-6H,2-3H2,1H3,(H,12,15)(H,13,14)/t6-/m1/s1.
What are the key properties of 5-bromo-N-[(2R)-1-cyanobutan-2-yl]-1H-pyrazole-3-carboxamide?
5-bromo-N-[(2R)-1-cyanobutan-2-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 271.12 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2R)-1-cyanobutan-2-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 125419500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).