2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide

C13H11BrN4O — CID 103857168

IUPAC2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nn(C)cc2C#N)c1Br
InChIInChI=1S/C13H11BrN4O/c1-8-4-3-5-10(11(8)14)13(19)16-12-9(6-15)7-18(2)17-12/h3-5,7H,1-2H3,(H,16,17,19)
InChIKeyLRSVGOVRXXSPCG-UHFFFAOYSA-N
MW319.16 g/mol
LogP2.62
Rot. Bonds2

About 2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide

2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide (PubChem CID 103857168) has the molecular formula C13H11BrN4O and a molecular weight of 319.16 g/mol. Its IUPAC name is 2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide
PubChem CID103857168
Molecular FormulaC13H11BrN4O
Molecular Weight319.16 g/mol
Exact Mass318.01
IUPAC Name2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nn(C)cc2C#N)c1Br
InChIInChI=1S/C13H11BrN4O/c1-8-4-3-5-10(11(8)14)13(19)16-12-9(6-15)7-18(2)17-12/h3-5,7H,1-2H3,(H,16,17,19)
InChIKeyLRSVGOVRXXSPCG-UHFFFAOYSA-N
XLogP2.62
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-cyano-1-methylpyrazol-3-yl)naphthalene-1-carboxamide
CID 104593170
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2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide
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2-bromo-N-(2-cyanophenyl)-3-methylbenzamide
CID 103857096
N-(4-cyano-1-methylpyrazol-3-yl)-2-methyl-4-nitrobenzamide
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5-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-4-methylthiophene-2-carboxamide
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5-bromo-N-(4-cyano-1-methylpyrazol-3-yl)pyridine-2-carboxamide
CID 104593149
1-(4-cyano-1-methylpyrazol-3-yl)-3-(3-methylphenyl)urea
CID 104593236
N-(4-cyano-1-methylpyrazol-3-yl)-4-ethylbenzamide
CID 115672371
N-(4-cyano-1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 115672352
3-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide
CID 112696256
N-(4-cyano-1-methylpyrazol-3-yl)-5-methylpyridine-3-carboxamide
CID 104593096

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide?
The IUPAC name of 2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide (CID 103857168) is 2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide is Cc1cccc(C(=O)Nc2nn(C)cc2C#N)c1Br.
What is the InChIKey of 2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide?
The InChIKey is LRSVGOVRXXSPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O/c1-8-4-3-5-10(11(8)14)13(19)16-12-9(6-15)7-18(2)17-12/h3-5,7H,1-2H3,(H,16,17,19).
What are the key properties of 2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide?
2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide has a molecular weight of 319.16 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-3-methylbenzamide is sourced from PubChem (CID 103857168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).