N-(3-acetylphenyl)-4-bromo-1-ethylpyrazole-5-carboxamide

C14H14BrN3O2 — CID 892251

IUPACN-(3-acetylphenyl)-4-bromo-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C14H14BrN3O2/c1-3-18-13(12(15)8-16-18)14(20)17-11-6-4-5-10(7-11)9(2)19/h4-8H,3H2,1-2H3,(H,17,20)
InChIKeyYJQDYBWWVHIDJT-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.12
Rot. Bonds4

About N-(3-acetylphenyl)-4-bromo-1-ethylpyrazole-5-carboxamide

N-(3-acetylphenyl)-4-bromo-1-ethylpyrazole-5-carboxamide (PubChem CID 892251) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is N-(3-acetylphenyl)-4-bromo-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-4-bromo-1-ethylpyrazole-5-carboxamide
PubChem CID892251
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC NameN-(3-acetylphenyl)-4-bromo-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C14H14BrN3O2/c1-3-18-13(12(15)8-16-18)14(20)17-11-6-4-5-10(7-11)9(2)19/h4-8H,3H2,1-2H3,(H,17,20)
InChIKeyYJQDYBWWVHIDJT-UHFFFAOYSA-N
XLogP3.12
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-4-bromo-1-ethylpyrazole-5-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-4-bromo-1-ethylpyrazole-5-carboxamide (CID 892251) is N-(3-acetylphenyl)-4-bromo-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-4-bromo-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-4-bromo-1-ethylpyrazole-5-carboxamide is CCn1ncc(Br)c1C(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of N-(3-acetylphenyl)-4-bromo-1-ethylpyrazole-5-carboxamide?
The InChIKey is YJQDYBWWVHIDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-3-18-13(12(15)8-16-18)14(20)17-11-6-4-5-10(7-11)9(2)19/h4-8H,3H2,1-2H3,(H,17,20).
What are the key properties of N-(3-acetylphenyl)-4-bromo-1-ethylpyrazole-5-carboxamide?
N-(3-acetylphenyl)-4-bromo-1-ethylpyrazole-5-carboxamide has a molecular weight of 336.19 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-4-bromo-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 892251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).