N-(4-amino-1-cyclohexa-2,4-dien-1-ylpyrazol-3-yl)-4-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

C25H21FN6O2 — CID 70312337

IUPACN-(4-amino-1-cyclohexa-2,4-dien-1-ylpyrazol-3-yl)-4-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
SMILESNc1cn(C2C=CC=CC2)nc1NC(=O)c1ccc(C(F)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C25H21FN6O2/c26-21(25-30-29-24(34-25)18-7-3-1-4-8-18)16-11-13-17(14-12-16)23(33)28-22-20(27)15-32(31-22)19-9-5-2-6-10-19/h1-9,11-15,19,21H,10,27H2,(H,28,31,33)
InChIKeyYGCZVRLYKNOVBR-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.88
Rot. Bonds6

About N-(4-amino-1-cyclohexa-2,4-dien-1-ylpyrazol-3-yl)-4-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

N-(4-amino-1-cyclohexa-2,4-dien-1-ylpyrazol-3-yl)-4-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide (PubChem CID 70312337) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is N-(4-amino-1-cyclohexa-2,4-dien-1-ylpyrazol-3-yl)-4-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(4-amino-1-cyclohexa-2,4-dien-1-ylpyrazol-3-yl)-4-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
PubChem CID70312337
Molecular FormulaC25H21FN6O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC NameN-(4-amino-1-cyclohexa-2,4-dien-1-ylpyrazol-3-yl)-4-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
SMILESNc1cn(C2C=CC=CC2)nc1NC(=O)c1ccc(C(F)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C25H21FN6O2/c26-21(25-30-29-24(34-25)18-7-3-1-4-8-18)16-11-13-17(14-12-16)23(33)28-22-20(27)15-32(31-22)19-9-5-2-6-10-19/h1-9,11-15,19,21H,10,27H2,(H,28,31,33)
InChIKeyYGCZVRLYKNOVBR-UHFFFAOYSA-N
XLogP4.88
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-cyclohexa-2,4-dien-1-ylpyrazol-3-yl)-4-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide?
The IUPAC name of N-(4-amino-1-cyclohexa-2,4-dien-1-ylpyrazol-3-yl)-4-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide (CID 70312337) is N-(4-amino-1-cyclohexa-2,4-dien-1-ylpyrazol-3-yl)-4-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide.
What is the SMILES notation for N-(4-amino-1-cyclohexa-2,4-dien-1-ylpyrazol-3-yl)-4-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide?
The canonical SMILES for N-(4-amino-1-cyclohexa-2,4-dien-1-ylpyrazol-3-yl)-4-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide is Nc1cn(C2C=CC=CC2)nc1NC(=O)c1ccc(C(F)c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of N-(4-amino-1-cyclohexa-2,4-dien-1-ylpyrazol-3-yl)-4-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide?
The InChIKey is YGCZVRLYKNOVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2/c26-21(25-30-29-24(34-25)18-7-3-1-4-8-18)16-11-13-17(14-12-16)23(33)28-22-20(27)15-32(31-22)19-9-5-2-6-10-19/h1-9,11-15,19,21H,10,27H2,(H,28,31,33).
What are the key properties of N-(4-amino-1-cyclohexa-2,4-dien-1-ylpyrazol-3-yl)-4-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide?
N-(4-amino-1-cyclohexa-2,4-dien-1-ylpyrazol-3-yl)-4-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide has a molecular weight of 456.48 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1-cyclohexa-2,4-dien-1-ylpyrazol-3-yl)-4-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide is sourced from PubChem (CID 70312337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).