5-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide

C25H19ClFN5O2 — CID 55727016

IUPAC5-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESN#CC(c1ccccc1)c1ccc(NC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)cc1Cl
InChIInChI=1S/C25H19ClFN5O2/c26-21-12-17(8-11-19(21)20(14-28)15-4-2-1-3-5-15)30-25(34)22-13-23(24(29)33)32(31-22)18-9-6-16(27)7-10-18/h1-12,20,23H,13H2,(H2,29,33)(H,30,34)
InChIKeyPJZCKNSHBIUCII-UHFFFAOYSA-N
MW475.91 g/mol
LogP4.19
Rot. Bonds6

About 5-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide

5-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 55727016) has the molecular formula C25H19ClFN5O2 and a molecular weight of 475.91 g/mol. Its IUPAC name is 5-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID55727016
Molecular FormulaC25H19ClFN5O2
Molecular Weight475.91 g/mol
Exact Mass475.12
IUPAC Name5-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESN#CC(c1ccccc1)c1ccc(NC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)cc1Cl
InChIInChI=1S/C25H19ClFN5O2/c26-21-12-17(8-11-19(21)20(14-28)15-4-2-1-3-5-15)30-25(34)22-13-23(24(29)33)32(31-22)18-9-6-16(27)7-10-18/h1-12,20,23H,13H2,(H2,29,33)(H,30,34)
InChIKeyPJZCKNSHBIUCII-UHFFFAOYSA-N
XLogP4.19
TPSA111.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of 5-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide (CID 55727016) is 5-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for 5-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for 5-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide is N#CC(c1ccccc1)c1ccc(NC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)cc1Cl.
What is the InChIKey of 5-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is PJZCKNSHBIUCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O2/c26-21-12-17(8-11-19(21)20(14-28)15-4-2-1-3-5-15)30-25(34)22-13-23(24(29)33)32(31-22)18-9-6-16(27)7-10-18/h1-12,20,23H,13H2,(H2,29,33)(H,30,34).
What are the key properties of 5-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
5-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 475.91 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 55727016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).