N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide

C14H13BrN4O — CID 19458560

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide
SMILESCN(Cc1c(Br)cnn1C)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H13BrN4O/c1-18(9-13-12(15)8-17-19(13)2)14(20)11-5-3-4-10(6-11)7-16/h3-6,8H,9H2,1-2H3
InChIKeyOJPXITRVNRVLIW-UHFFFAOYSA-N
MW333.19 g/mol
LogP2.33
Rot. Bonds3

About N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide (PubChem CID 19458560) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide
PubChem CID19458560
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide
SMILESCN(Cc1c(Br)cnn1C)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H13BrN4O/c1-18(9-13-12(15)8-17-19(13)2)14(20)11-5-3-4-10(6-11)7-16/h3-6,8H,9H2,1-2H3
InChIKeyOJPXITRVNRVLIW-UHFFFAOYSA-N
XLogP2.33
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide
CID 34867585
N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide
CID 47042133
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 19458387
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(2,4-difluorophenoxy)methyl]-N-methylbenzamide
CID 19458530
N-(3-bromopropyl)-3-cyano-N-methylbenzamide
CID 106441259
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide
CID 19458448
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(2-bromophenoxy)methyl]-N-methylbenzamide
CID 19458380
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
N-[(3-cyanophenyl)methyl]-3-hydroxy-N-methylbenzamide
CID 62968287
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 19458385
N-(2-chloropropyl)-3-cyano-N-methylbenzamide
CID 63393862
N-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide
CID 107028981

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide (CID 19458560) is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide is CN(Cc1c(Br)cnn1C)C(=O)c1cccc(C#N)c1.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide?
The InChIKey is OJPXITRVNRVLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O/c1-18(9-13-12(15)8-17-19(13)2)14(20)11-5-3-4-10(6-11)7-16/h3-6,8H,9H2,1-2H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide?
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide has a molecular weight of 333.19 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide is sourced from PubChem (CID 19458560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).