4-bromo-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide

C12H9BrN4O — CID 79504305

IUPAC4-bromo-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)Nc1[nH]ncc1C#N
InChIInChI=1S/C12H9BrN4O/c1-7-4-9(13)2-3-10(7)12(18)16-11-8(5-14)6-15-17-11/h2-4,6H,1H3,(H2,15,16,17,18)
InChIKeyMMIMOMXHWXBPBX-UHFFFAOYSA-N
MW305.14 g/mol
LogP2.60
Rot. Bonds2

About 4-bromo-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide

4-bromo-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide (PubChem CID 79504305) has the molecular formula C12H9BrN4O and a molecular weight of 305.14 g/mol. Its IUPAC name is 4-bromo-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide
PubChem CID79504305
Molecular FormulaC12H9BrN4O
Molecular Weight305.14 g/mol
Exact Mass304.00
IUPAC Name4-bromo-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)Nc1[nH]ncc1C#N
InChIInChI=1S/C12H9BrN4O/c1-7-4-9(13)2-3-10(7)12(18)16-11-8(5-14)6-15-17-11/h2-4,6H,1H3,(H2,15,16,17,18)
InChIKeyMMIMOMXHWXBPBX-UHFFFAOYSA-N
XLogP2.60
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(4-cyano-1H-pyrazol-5-yl)benzamide
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N-(4-cyano-1H-pyrazol-5-yl)-4-methylthiophene-3-carboxamide
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2-bromo-5-chloro-N-(4-cyano-1H-pyrazol-5-yl)benzamide
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N-(4-cyano-1H-pyrazol-5-yl)-3-methyl-4-nitrobenzamide
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N-(4-cyano-1H-pyrazol-5-yl)-3-methylfuran-2-carboxamide
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N-(4-cyano-1H-pyrazol-5-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 79504220
4-amino-2-chloro-N-(4-cyano-1H-pyrazol-5-yl)benzamide
CID 110473991
3-chloro-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide
CID 110473457

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide?
The IUPAC name of 4-bromo-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide (CID 79504305) is 4-bromo-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide.
What is the SMILES notation for 4-bromo-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide?
The canonical SMILES for 4-bromo-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide is Cc1cc(Br)ccc1C(=O)Nc1[nH]ncc1C#N.
What is the InChIKey of 4-bromo-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide?
The InChIKey is MMIMOMXHWXBPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O/c1-7-4-9(13)2-3-10(7)12(18)16-11-8(5-14)6-15-17-11/h2-4,6H,1H3,(H2,15,16,17,18).
What are the key properties of 4-bromo-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide?
4-bromo-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide has a molecular weight of 305.14 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide is sourced from PubChem (CID 79504305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).