5-bromo-N-butan-2-yl-1H-pyrazole-3-carboxamide

C8H12BrN3O — CID 130637210

IUPAC5-bromo-N-butan-2-yl-1H-pyrazole-3-carboxamide
SMILESCCC(C)NC(=O)c1cc(Br)[nH]n1
InChIInChI=1S/C8H12BrN3O/c1-3-5(2)10-8(13)6-4-7(9)12-11-6/h4-5H,3H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyUGPIBXGXVIXPLZ-UHFFFAOYSA-N
MW246.11 g/mol
LogP1.70
Rot. Bonds3

About 5-bromo-N-butan-2-yl-1H-pyrazole-3-carboxamide

5-bromo-N-butan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 130637210) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 5-bromo-N-butan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-butan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID130637210
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name5-bromo-N-butan-2-yl-1H-pyrazole-3-carboxamide
SMILESCCC(C)NC(=O)c1cc(Br)[nH]n1
InChIInChI=1S/C8H12BrN3O/c1-3-5(2)10-8(13)6-4-7(9)12-11-6/h4-5H,3H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyUGPIBXGXVIXPLZ-UHFFFAOYSA-N
XLogP1.70
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-butan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-bromo-N-butan-2-yl-1H-pyrazole-3-carboxamide (CID 130637210) is 5-bromo-N-butan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-bromo-N-butan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-bromo-N-butan-2-yl-1H-pyrazole-3-carboxamide is CCC(C)NC(=O)c1cc(Br)[nH]n1.
What is the InChIKey of 5-bromo-N-butan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is UGPIBXGXVIXPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-3-5(2)10-8(13)6-4-7(9)12-11-6/h4-5H,3H2,1-2H3,(H,10,13)(H,11,12).
What are the key properties of 5-bromo-N-butan-2-yl-1H-pyrazole-3-carboxamide?
5-bromo-N-butan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 246.11 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-butan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 130637210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).