5-bromo-N-but-2-ynyl-1H-pyrazole-3-carboxamide

C8H8BrN3O — CID 130694542

IUPAC5-bromo-N-but-2-ynyl-1H-pyrazole-3-carboxamide
SMILESCC#CCNC(=O)c1cc(Br)[nH]n1
InChIInChI=1S/C8H8BrN3O/c1-2-3-4-10-8(13)6-5-7(9)12-11-6/h5H,4H2,1H3,(H,10,13)(H,11,12)
InChIKeyBZJPXJCIYUZVRU-UHFFFAOYSA-N
MW242.08 g/mol
LogP0.93
Rot. Bonds2

About 5-bromo-N-but-2-ynyl-1H-pyrazole-3-carboxamide

5-bromo-N-but-2-ynyl-1H-pyrazole-3-carboxamide (PubChem CID 130694542) has the molecular formula C8H8BrN3O and a molecular weight of 242.08 g/mol. Its IUPAC name is 5-bromo-N-but-2-ynyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-but-2-ynyl-1H-pyrazole-3-carboxamide
PubChem CID130694542
Molecular FormulaC8H8BrN3O
Molecular Weight242.08 g/mol
Exact Mass240.99
IUPAC Name5-bromo-N-but-2-ynyl-1H-pyrazole-3-carboxamide
SMILESCC#CCNC(=O)c1cc(Br)[nH]n1
InChIInChI=1S/C8H8BrN3O/c1-2-3-4-10-8(13)6-5-7(9)12-11-6/h5H,4H2,1H3,(H,10,13)(H,11,12)
InChIKeyBZJPXJCIYUZVRU-UHFFFAOYSA-N
XLogP0.93
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.08
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-but-2-ynyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-bromo-N-but-2-ynyl-1H-pyrazole-3-carboxamide (CID 130694542) is 5-bromo-N-but-2-ynyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-bromo-N-but-2-ynyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-bromo-N-but-2-ynyl-1H-pyrazole-3-carboxamide is CC#CCNC(=O)c1cc(Br)[nH]n1.
What is the InChIKey of 5-bromo-N-but-2-ynyl-1H-pyrazole-3-carboxamide?
The InChIKey is BZJPXJCIYUZVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3O/c1-2-3-4-10-8(13)6-5-7(9)12-11-6/h5H,4H2,1H3,(H,10,13)(H,11,12).
What are the key properties of 5-bromo-N-but-2-ynyl-1H-pyrazole-3-carboxamide?
5-bromo-N-but-2-ynyl-1H-pyrazole-3-carboxamide has a molecular weight of 242.08 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-but-2-ynyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 130694542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).