N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-4-oxocyclohexa-1,5-diene-1-carboxamide

C26H20FN3O2 — CID 58117281

IUPACN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-4-oxocyclohexa-1,5-diene-1-carboxamide
SMILESO=C1CC=C(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)C=C1C1=Cc2ccccc2C1
InChIInChI=1S/C26H20FN3O2/c27-22-8-5-17(6-9-22)15-30-16-23(14-28-30)29-26(32)20-7-10-25(31)24(13-20)21-11-18-3-1-2-4-19(18)12-21/h1-9,11,13-14,16H,10,12,15H2,(H,29,32)
InChIKeyQRMYJRZXYSDHHG-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.47
Rot. Bonds5

About N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-4-oxocyclohexa-1,5-diene-1-carboxamide

N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-4-oxocyclohexa-1,5-diene-1-carboxamide (PubChem CID 58117281) has the molecular formula C26H20FN3O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-4-oxocyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-4-oxocyclohexa-1,5-diene-1-carboxamide
PubChem CID58117281
Molecular FormulaC26H20FN3O2
Molecular Weight425.46 g/mol
Exact Mass425.15
IUPAC NameN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-4-oxocyclohexa-1,5-diene-1-carboxamide
SMILESO=C1CC=C(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)C=C1C1=Cc2ccccc2C1
InChIInChI=1S/C26H20FN3O2/c27-22-8-5-17(6-9-22)15-30-16-23(14-28-30)29-26(32)20-7-10-25(31)24(13-20)21-11-18-3-1-2-4-19(18)12-21/h1-9,11,13-14,16H,10,12,15H2,(H,29,32)
InChIKeyQRMYJRZXYSDHHG-UHFFFAOYSA-N
XLogP4.47
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-4-oxocyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-4-oxocyclohexa-1,5-diene-1-carboxamide (CID 58117281) is N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-4-oxocyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-4-oxocyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-4-oxocyclohexa-1,5-diene-1-carboxamide is O=C1CC=C(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)C=C1C1=Cc2ccccc2C1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-4-oxocyclohexa-1,5-diene-1-carboxamide?
The InChIKey is QRMYJRZXYSDHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O2/c27-22-8-5-17(6-9-22)15-30-16-23(14-28-30)29-26(32)20-7-10-25(31)24(13-20)21-11-18-3-1-2-4-19(18)12-21/h1-9,11,13-14,16H,10,12,15H2,(H,29,32).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-4-oxocyclohexa-1,5-diene-1-carboxamide?
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-4-oxocyclohexa-1,5-diene-1-carboxamide has a molecular weight of 425.46 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-4-oxocyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 58117281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).