2-bromo-4-(3,5-diethylpyrazol-1-yl)benzamide

C14H16BrN3O — CID 107282940

IUPAC2-bromo-4-(3,5-diethylpyrazol-1-yl)benzamide
SMILESCCc1cc(CC)n(-c2ccc(C(N)=O)c(Br)c2)n1
InChIInChI=1S/C14H16BrN3O/c1-3-9-7-10(4-2)18(17-9)11-5-6-12(14(16)19)13(15)8-11/h5-8H,3-4H2,1-2H3,(H2,16,19)
InChIKeyKDTSHFOFWCUGHT-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.86
Rot. Bonds4

About 2-bromo-4-(3,5-diethylpyrazol-1-yl)benzamide

2-bromo-4-(3,5-diethylpyrazol-1-yl)benzamide (PubChem CID 107282940) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-bromo-4-(3,5-diethylpyrazol-1-yl)benzamide.

Molecular Properties

Compound Name2-bromo-4-(3,5-diethylpyrazol-1-yl)benzamide
PubChem CID107282940
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name2-bromo-4-(3,5-diethylpyrazol-1-yl)benzamide
SMILESCCc1cc(CC)n(-c2ccc(C(N)=O)c(Br)c2)n1
InChIInChI=1S/C14H16BrN3O/c1-3-9-7-10(4-2)18(17-9)11-5-6-12(14(16)19)13(15)8-11/h5-8H,3-4H2,1-2H3,(H2,16,19)
InChIKeyKDTSHFOFWCUGHT-UHFFFAOYSA-N
XLogP2.86
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,5-diethylpyrazol-1-yl)benzamide?
The IUPAC name of 2-bromo-4-(3,5-diethylpyrazol-1-yl)benzamide (CID 107282940) is 2-bromo-4-(3,5-diethylpyrazol-1-yl)benzamide.
What is the SMILES notation for 2-bromo-4-(3,5-diethylpyrazol-1-yl)benzamide?
The canonical SMILES for 2-bromo-4-(3,5-diethylpyrazol-1-yl)benzamide is CCc1cc(CC)n(-c2ccc(C(N)=O)c(Br)c2)n1.
What is the InChIKey of 2-bromo-4-(3,5-diethylpyrazol-1-yl)benzamide?
The InChIKey is KDTSHFOFWCUGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-3-9-7-10(4-2)18(17-9)11-5-6-12(14(16)19)13(15)8-11/h5-8H,3-4H2,1-2H3,(H2,16,19).
What are the key properties of 2-bromo-4-(3,5-diethylpyrazol-1-yl)benzamide?
2-bromo-4-(3,5-diethylpyrazol-1-yl)benzamide has a molecular weight of 322.21 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,5-diethylpyrazol-1-yl)benzamide is sourced from PubChem (CID 107282940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).