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

C12H9BrN4O — CID 104851534

IUPAC3-bromo-N-(4-cyano-1H-pyrazol-5-yl)-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)Nc2[nH]ncc2C#N)c1
InChIInChI=1S/C12H9BrN4O/c1-7-2-8(4-10(13)3-7)12(18)16-11-9(5-14)6-15-17-11/h2-4,6H,1H3,(H2,15,16,17,18)
InChIKeyRROIDBQYDVLRJB-UHFFFAOYSA-N
MW305.14 g/mol
LogP2.60
Rot. Bonds2

About 3-bromo-N-(4-cyano-1H-pyrazol-5-yl)-5-methylbenzamide

3-bromo-N-(4-cyano-1H-pyrazol-5-yl)-5-methylbenzamide (PubChem CID 104851534) has the molecular formula C12H9BrN4O and a molecular weight of 305.14 g/mol. Its IUPAC name is 3-bromo-N-(4-cyano-1H-pyrazol-5-yl)-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(4-cyano-1H-pyrazol-5-yl)-5-methylbenzamide
PubChem CID104851534
Molecular FormulaC12H9BrN4O
Molecular Weight305.14 g/mol
Exact Mass304.00
IUPAC Name3-bromo-N-(4-cyano-1H-pyrazol-5-yl)-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)Nc2[nH]ncc2C#N)c1
InChIInChI=1S/C12H9BrN4O/c1-7-2-8(4-10(13)3-7)12(18)16-11-9(5-14)6-15-17-11/h2-4,6H,1H3,(H2,15,16,17,18)
InChIKeyRROIDBQYDVLRJB-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
CID 78913823
4-bromo-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide
CID 79504305
3-bromo-N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-methylbenzamide
CID 104851593
4-bromo-3-chloro-N-(4-cyano-1H-pyrazol-5-yl)benzamide
CID 81296169
3-bromo-N-(3,4-dicyanophenyl)-5-methylbenzamide
CID 104854750
N-(4-cyano-1H-pyrazol-5-yl)-3-methyl-4-nitrobenzamide
CID 78913751
4,5-dibromo-N-(4-cyano-1H-pyrazol-5-yl)thiophene-2-carboxamide
CID 78913819
N-(4-cyano-1H-pyrazol-5-yl)-3-methoxy-4-methylbenzamide
CID 78913780
N-(4-cyano-1H-pyrazol-5-yl)-4-propan-2-ylbenzamide
CID 78913840
N-(4-cyano-1H-pyrazol-5-yl)-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104670334
N-(4-cyano-1H-pyrazol-5-yl)-3-methylfuran-2-carboxamide
CID 79503844
N-(4-cyano-1H-pyrazol-5-yl)-4-methylthiophene-3-carboxamide
CID 79802018

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-cyano-1H-pyrazol-5-yl)-5-methylbenzamide?
The IUPAC name of 3-bromo-N-(4-cyano-1H-pyrazol-5-yl)-5-methylbenzamide (CID 104851534) is 3-bromo-N-(4-cyano-1H-pyrazol-5-yl)-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(4-cyano-1H-pyrazol-5-yl)-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-(4-cyano-1H-pyrazol-5-yl)-5-methylbenzamide is Cc1cc(Br)cc(C(=O)Nc2[nH]ncc2C#N)c1.
What is the InChIKey of 3-bromo-N-(4-cyano-1H-pyrazol-5-yl)-5-methylbenzamide?
The InChIKey is RROIDBQYDVLRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O/c1-7-2-8(4-10(13)3-7)12(18)16-11-9(5-14)6-15-17-11/h2-4,6H,1H3,(H2,15,16,17,18).
What are the key properties of 3-bromo-N-(4-cyano-1H-pyrazol-5-yl)-5-methylbenzamide?
3-bromo-N-(4-cyano-1H-pyrazol-5-yl)-5-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 3-bromo-N-(4-cyano-1H-pyrazol-5-yl)-5-methylbenzamide is sourced from PubChem (CID 104851534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).