2-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide

C14H12BrFN4O — CID 47017202

IUPAC2-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide
SMILESCc1cc(NC(=O)c2cc(F)ccc2Br)n(CCC#N)n1
InChIInChI=1S/C14H12BrFN4O/c1-9-7-13(20(19-9)6-2-5-17)18-14(21)11-8-10(16)3-4-12(11)15/h3-4,7-8H,2,6H2,1H3,(H,18,21)
InChIKeyAPPROOOVPXQQPD-UHFFFAOYSA-N
MW351.18 g/mol
LogP3.26
Rot. Bonds4

About 2-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide

2-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide (PubChem CID 47017202) has the molecular formula C14H12BrFN4O and a molecular weight of 351.18 g/mol. Its IUPAC name is 2-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide
PubChem CID47017202
Molecular FormulaC14H12BrFN4O
Molecular Weight351.18 g/mol
Exact Mass350.02
IUPAC Name2-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide
SMILESCc1cc(NC(=O)c2cc(F)ccc2Br)n(CCC#N)n1
InChIInChI=1S/C14H12BrFN4O/c1-9-7-13(20(19-9)6-2-5-17)18-14(21)11-8-10(16)3-4-12(11)15/h3-4,7-8H,2,6H2,1H3,(H,18,21)
InChIKeyAPPROOOVPXQQPD-UHFFFAOYSA-N
XLogP3.26
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide
CID 47785354
N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-(4-fluorophenyl)-5-oxopentanamide
CID 51096831
2-bromo-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide
CID 55481146
2-bromo-N-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide
CID 78835917
2-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluorobenzamide
CID 51217423
N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 71943624
2-bromo-N-(2,5-dimethylpyrazol-3-yl)-5-methylbenzamide
CID 80974367
2-bromo-N-(4-cyano-1-methylpyrazol-3-yl)-5-fluorobenzamide
CID 112696248
2-bromo-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-fluorobenzohydrazide
CID 9425057
2-bromo-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 82872980
1-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-cyclopropylurea
CID 47200898
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-bromo-5-fluorobenzamide
CID 55555171

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide?
The IUPAC name of 2-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide (CID 47017202) is 2-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide is Cc1cc(NC(=O)c2cc(F)ccc2Br)n(CCC#N)n1.
What is the InChIKey of 2-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide?
The InChIKey is APPROOOVPXQQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN4O/c1-9-7-13(20(19-9)6-2-5-17)18-14(21)11-8-10(16)3-4-12(11)15/h3-4,7-8H,2,6H2,1H3,(H,18,21).
What are the key properties of 2-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide?
2-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide has a molecular weight of 351.18 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-fluorobenzamide is sourced from PubChem (CID 47017202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).