N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-(4-fluorophenyl)-5-oxopentanamide

C18H19FN4O2 — CID 51096831

IUPACN-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-(4-fluorophenyl)-5-oxopentanamide
SMILESCc1cc(NC(=O)CCCC(=O)c2ccc(F)cc2)n(CCC#N)n1
InChIInChI=1S/C18H19FN4O2/c1-13-12-17(23(22-13)11-3-10-20)21-18(25)5-2-4-16(24)14-6-8-15(19)9-7-14/h6-9,12H,2-5,11H2,1H3,(H,21,25)
InChIKeyJDBZMBOGSQIUOW-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.24
Rot. Bonds8

About N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-(4-fluorophenyl)-5-oxopentanamide

N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-(4-fluorophenyl)-5-oxopentanamide (PubChem CID 51096831) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-(4-fluorophenyl)-5-oxopentanamide.

Molecular Properties

Compound NameN-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-(4-fluorophenyl)-5-oxopentanamide
PubChem CID51096831
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC NameN-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-(4-fluorophenyl)-5-oxopentanamide
SMILESCc1cc(NC(=O)CCCC(=O)c2ccc(F)cc2)n(CCC#N)n1
InChIInChI=1S/C18H19FN4O2/c1-13-12-17(23(22-13)11-3-10-20)21-18(25)5-2-4-16(24)14-6-8-15(19)9-7-14/h6-9,12H,2-5,11H2,1H3,(H,21,25)
InChIKeyJDBZMBOGSQIUOW-UHFFFAOYSA-N
XLogP3.24
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-(4-fluorophenyl)-5-oxopentanamide?
The IUPAC name of N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-(4-fluorophenyl)-5-oxopentanamide (CID 51096831) is N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-(4-fluorophenyl)-5-oxopentanamide.
What is the SMILES notation for N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-(4-fluorophenyl)-5-oxopentanamide?
The canonical SMILES for N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-(4-fluorophenyl)-5-oxopentanamide is Cc1cc(NC(=O)CCCC(=O)c2ccc(F)cc2)n(CCC#N)n1.
What is the InChIKey of N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-(4-fluorophenyl)-5-oxopentanamide?
The InChIKey is JDBZMBOGSQIUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-13-12-17(23(22-13)11-3-10-20)21-18(25)5-2-4-16(24)14-6-8-15(19)9-7-14/h6-9,12H,2-5,11H2,1H3,(H,21,25).
What are the key properties of N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-(4-fluorophenyl)-5-oxopentanamide?
N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-(4-fluorophenyl)-5-oxopentanamide has a molecular weight of 342.37 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-5-(4-fluorophenyl)-5-oxopentanamide is sourced from PubChem (CID 51096831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).