4-bromo-N-(5-butan-2-yl-1H-pyrazol-3-yl)benzamide

C14H16BrN3O — CID 5330994

IUPAC4-bromo-N-(5-butan-2-yl-1H-pyrazol-3-yl)benzamide
SMILESCCC(C)c1cc(NC(=O)c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C14H16BrN3O/c1-3-9(2)12-8-13(18-17-12)16-14(19)10-4-6-11(15)7-5-10/h4-9H,3H2,1-2H3,(H2,16,17,18,19)
InChIKeyUBIRXIGNGPTYEK-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.94
Rot. Bonds4

About 4-bromo-N-(5-butan-2-yl-1H-pyrazol-3-yl)benzamide

4-bromo-N-(5-butan-2-yl-1H-pyrazol-3-yl)benzamide (PubChem CID 5330994) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 4-bromo-N-(5-butan-2-yl-1H-pyrazol-3-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(5-butan-2-yl-1H-pyrazol-3-yl)benzamide
PubChem CID5330994
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name4-bromo-N-(5-butan-2-yl-1H-pyrazol-3-yl)benzamide
SMILESCCC(C)c1cc(NC(=O)c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C14H16BrN3O/c1-3-9(2)12-8-13(18-17-12)16-14(19)10-4-6-11(15)7-5-10/h4-9H,3H2,1-2H3,(H2,16,17,18,19)
InChIKeyUBIRXIGNGPTYEK-UHFFFAOYSA-N
XLogP3.94
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(5-butan-2-yl-1H-pyrazol-3-yl)benzamide?
The IUPAC name of 4-bromo-N-(5-butan-2-yl-1H-pyrazol-3-yl)benzamide (CID 5330994) is 4-bromo-N-(5-butan-2-yl-1H-pyrazol-3-yl)benzamide.
What is the SMILES notation for 4-bromo-N-(5-butan-2-yl-1H-pyrazol-3-yl)benzamide?
The canonical SMILES for 4-bromo-N-(5-butan-2-yl-1H-pyrazol-3-yl)benzamide is CCC(C)c1cc(NC(=O)c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 4-bromo-N-(5-butan-2-yl-1H-pyrazol-3-yl)benzamide?
The InChIKey is UBIRXIGNGPTYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-3-9(2)12-8-13(18-17-12)16-14(19)10-4-6-11(15)7-5-10/h4-9H,3H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 4-bromo-N-(5-butan-2-yl-1H-pyrazol-3-yl)benzamide?
4-bromo-N-(5-butan-2-yl-1H-pyrazol-3-yl)benzamide has a molecular weight of 322.21 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(5-butan-2-yl-1H-pyrazol-3-yl)benzamide is sourced from PubChem (CID 5330994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).