N-[1-(4-bromophenyl)-3-cyanopyrazol-5-yl]-2-chloroacetamide

C12H8BrClN4O — CID 141326640

IUPACN-[1-(4-bromophenyl)-3-cyanopyrazol-5-yl]-2-chloroacetamide
SMILESN#Cc1cc(NC(=O)CCl)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C12H8BrClN4O/c13-8-1-3-10(4-2-8)18-11(16-12(19)6-14)5-9(7-15)17-18/h1-5H,6H2,(H,16,19)
InChIKeyRJDNGTSAVXIWMC-UHFFFAOYSA-N
MW339.58 g/mol
LogP2.68
Rot. Bonds3

About N-[1-(4-bromophenyl)-3-cyanopyrazol-5-yl]-2-chloroacetamide

N-[1-(4-bromophenyl)-3-cyanopyrazol-5-yl]-2-chloroacetamide (PubChem CID 141326640) has the molecular formula C12H8BrClN4O and a molecular weight of 339.58 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-3-cyanopyrazol-5-yl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-3-cyanopyrazol-5-yl]-2-chloroacetamide
PubChem CID141326640
Molecular FormulaC12H8BrClN4O
Molecular Weight339.58 g/mol
Exact Mass337.96
IUPAC NameN-[1-(4-bromophenyl)-3-cyanopyrazol-5-yl]-2-chloroacetamide
SMILESN#Cc1cc(NC(=O)CCl)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C12H8BrClN4O/c13-8-1-3-10(4-2-8)18-11(16-12(19)6-14)5-9(7-15)17-18/h1-5H,6H2,(H,16,19)
InChIKeyRJDNGTSAVXIWMC-UHFFFAOYSA-N
XLogP2.68
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.58
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-cyano-1-(2,6-dimethylphenyl)pyrazol-5-yl]acetamide
CID 141451700
2-chloro-N-[3-cyano-1-(2,4-difluorophenyl)pyrazol-5-yl]acetamide
CID 141374398
5-bromo-2-chloro-N-[3-cyano-1-(3-phenylmethoxyphenyl)pyrazol-5-yl]benzamide
CID 118455998
2-chloro-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)acetamide
CID 2778369
N-[1-(4-bromophenyl)-3-tert-butylpyrazol-5-yl]-2-phenylacetamide
CID 46087859
N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazol-5-yl]-2-chloroacetamide
CID 2715964
bis[[[3-cyano-1-(4-methoxyphenyl)pyrazol-5-yl]amino]oxy]-oxophosphanium
CID 175016349
5-bromo-2-chloro-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]benzamide
CID 43018546
N-[3-cyano-1-(3,5-dimethylphenyl)pyrazol-5-yl]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetamide
CID 141390322
2-[(4-bromophenyl)carbamoyl-methylamino]-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]acetamide
CID 1056406
4-bromo-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
CID 42733345
N-[(4-bromophenyl)carbamoyl]-2-chloroacetamide
CID 4962265

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-3-cyanopyrazol-5-yl]-2-chloroacetamide?
The IUPAC name of N-[1-(4-bromophenyl)-3-cyanopyrazol-5-yl]-2-chloroacetamide (CID 141326640) is N-[1-(4-bromophenyl)-3-cyanopyrazol-5-yl]-2-chloroacetamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-3-cyanopyrazol-5-yl]-2-chloroacetamide?
The canonical SMILES for N-[1-(4-bromophenyl)-3-cyanopyrazol-5-yl]-2-chloroacetamide is N#Cc1cc(NC(=O)CCl)n(-c2ccc(Br)cc2)n1.
What is the InChIKey of N-[1-(4-bromophenyl)-3-cyanopyrazol-5-yl]-2-chloroacetamide?
The InChIKey is RJDNGTSAVXIWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN4O/c13-8-1-3-10(4-2-8)18-11(16-12(19)6-14)5-9(7-15)17-18/h1-5H,6H2,(H,16,19).
What are the key properties of N-[1-(4-bromophenyl)-3-cyanopyrazol-5-yl]-2-chloroacetamide?
N-[1-(4-bromophenyl)-3-cyanopyrazol-5-yl]-2-chloroacetamide has a molecular weight of 339.58 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-3-cyanopyrazol-5-yl]-2-chloroacetamide is sourced from PubChem (CID 141326640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).