2-chloro-N-(4-cyano-1-methylpyrazol-5-yl)-3-fluorobenzamide

C12H8ClFN4O — CID 81453960

IUPAC2-chloro-N-(4-cyano-1-methylpyrazol-5-yl)-3-fluorobenzamide
SMILESCn1ncc(C#N)c1NC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C12H8ClFN4O/c1-18-11(7(5-15)6-16-18)17-12(19)8-3-2-4-9(14)10(8)13/h2-4,6H,1H3,(H,17,19)
InChIKeyITXSIKSNQXXNEF-UHFFFAOYSA-N
MW278.67 g/mol
LogP2.34
Rot. Bonds2

About 2-chloro-N-(4-cyano-1-methylpyrazol-5-yl)-3-fluorobenzamide

2-chloro-N-(4-cyano-1-methylpyrazol-5-yl)-3-fluorobenzamide (PubChem CID 81453960) has the molecular formula C12H8ClFN4O and a molecular weight of 278.67 g/mol. Its IUPAC name is 2-chloro-N-(4-cyano-1-methylpyrazol-5-yl)-3-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-(4-cyano-1-methylpyrazol-5-yl)-3-fluorobenzamide
PubChem CID81453960
Molecular FormulaC12H8ClFN4O
Molecular Weight278.67 g/mol
Exact Mass278.04
IUPAC Name2-chloro-N-(4-cyano-1-methylpyrazol-5-yl)-3-fluorobenzamide
SMILESCn1ncc(C#N)c1NC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C12H8ClFN4O/c1-18-11(7(5-15)6-16-18)17-12(19)8-3-2-4-9(14)10(8)13/h2-4,6H,1H3,(H,17,19)
InChIKeyITXSIKSNQXXNEF-UHFFFAOYSA-N
XLogP2.34
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.67
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-cyano-1-methylpyrazol-5-yl)-6-methylpyridine-2-carboxamide
CID 110472162
N-(4-cyano-1-methylpyrazol-5-yl)quinoline-8-carboxamide
CID 112723593
N-(4-cyano-1-methylpyrazol-5-yl)-2-fluoro-4-nitrobenzamide
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2-chloro-N-(2-cyanophenyl)-3-fluorobenzamide
CID 79044792
N-(4-cyano-1-methylpyrazol-5-yl)-2-methylfuran-3-carboxamide
CID 113220542
4-cyano-N-(4-cyano-1-methylpyrazol-5-yl)benzamide
CID 112723104
N-(4-cyano-1-methylpyrazol-5-yl)-4-hydroxy-2-methylbenzamide
CID 107671438
N-(4-cyano-1-methylpyrazol-5-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 113220547
1-(4-cyano-1-methylpyrazol-5-yl)-3-(3-fluorophenyl)urea
CID 79503956
7-chloro-N-(4-cyano-1-methylpyrazol-5-yl)-1H-indole-2-carboxamide
CID 108737124
2-chloro-N-(2-cyano-3-fluorophenyl)-3-fluorobenzamide
CID 79035734
N-(4-cyano-1-methylpyrazol-5-yl)-3,4-dimethylbenzamide
CID 112723715

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-cyano-1-methylpyrazol-5-yl)-3-fluorobenzamide?
The IUPAC name of 2-chloro-N-(4-cyano-1-methylpyrazol-5-yl)-3-fluorobenzamide (CID 81453960) is 2-chloro-N-(4-cyano-1-methylpyrazol-5-yl)-3-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-(4-cyano-1-methylpyrazol-5-yl)-3-fluorobenzamide?
The canonical SMILES for 2-chloro-N-(4-cyano-1-methylpyrazol-5-yl)-3-fluorobenzamide is Cn1ncc(C#N)c1NC(=O)c1cccc(F)c1Cl.
What is the InChIKey of 2-chloro-N-(4-cyano-1-methylpyrazol-5-yl)-3-fluorobenzamide?
The InChIKey is ITXSIKSNQXXNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN4O/c1-18-11(7(5-15)6-16-18)17-12(19)8-3-2-4-9(14)10(8)13/h2-4,6H,1H3,(H,17,19).
What are the key properties of 2-chloro-N-(4-cyano-1-methylpyrazol-5-yl)-3-fluorobenzamide?
2-chloro-N-(4-cyano-1-methylpyrazol-5-yl)-3-fluorobenzamide has a molecular weight of 278.67 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-cyano-1-methylpyrazol-5-yl)-3-fluorobenzamide is sourced from PubChem (CID 81453960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).