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

C14H12ClFN4O — CID 47785216

IUPAC4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide
SMILESCc1cc(NC(=O)c2ccc(Cl)cc2F)n(CCC#N)n1
InChIInChI=1S/C14H12ClFN4O/c1-9-7-13(20(19-9)6-2-5-17)18-14(21)11-4-3-10(15)8-12(11)16/h3-4,7-8H,2,6H2,1H3,(H,18,21)
InChIKeyBDIGIFGMYRXLFS-UHFFFAOYSA-N
MW306.73 g/mol
LogP3.15
Rot. Bonds4

About 4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide

4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide (PubChem CID 47785216) has the molecular formula C14H12ClFN4O and a molecular weight of 306.73 g/mol. Its IUPAC name is 4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide
PubChem CID47785216
Molecular FormulaC14H12ClFN4O
Molecular Weight306.73 g/mol
Exact Mass306.07
IUPAC Name4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide
SMILESCc1cc(NC(=O)c2ccc(Cl)cc2F)n(CCC#N)n1
InChIInChI=1S/C14H12ClFN4O/c1-9-7-13(20(19-9)6-2-5-17)18-14(21)11-4-3-10(15)8-12(11)16/h3-4,7-8H,2,6H2,1H3,(H,18,21)
InChIKeyBDIGIFGMYRXLFS-UHFFFAOYSA-N
XLogP3.15
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide?
The IUPAC name of 4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide (CID 47785216) is 4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide.
What is the SMILES notation for 4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide?
The canonical SMILES for 4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide is Cc1cc(NC(=O)c2ccc(Cl)cc2F)n(CCC#N)n1.
What is the InChIKey of 4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide?
The InChIKey is BDIGIFGMYRXLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4O/c1-9-7-13(20(19-9)6-2-5-17)18-14(21)11-4-3-10(15)8-12(11)16/h3-4,7-8H,2,6H2,1H3,(H,18,21).
What are the key properties of 4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide?
4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide has a molecular weight of 306.73 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 47785216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).