N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide

C27H22FN3O2 — CID 58117443

IUPACN-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide
SMILESCC1=C(C(=O)Nc2cnn(Cc3cccc(F)c3)c2)C=C(C2=Cc3ccccc3C2)C(=O)C1
InChIInChI=1S/C27H22FN3O2/c1-17-9-26(32)25(21-11-19-6-2-3-7-20(19)12-21)13-24(17)27(33)30-23-14-29-31(16-23)15-18-5-4-8-22(28)10-18/h2-8,10-11,13-14,16H,9,12,15H2,1H3,(H,30,33)
InChIKeyOSDCLEWPJIGMSM-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.86
Rot. Bonds5

About N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide

N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide (PubChem CID 58117443) has the molecular formula C27H22FN3O2 and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide
PubChem CID58117443
Molecular FormulaC27H22FN3O2
Molecular Weight439.49 g/mol
Exact Mass439.17
IUPAC NameN-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide
SMILESCC1=C(C(=O)Nc2cnn(Cc3cccc(F)c3)c2)C=C(C2=Cc3ccccc3C2)C(=O)C1
InChIInChI=1S/C27H22FN3O2/c1-17-9-26(32)25(21-11-19-6-2-3-7-20(19)12-21)13-24(17)27(33)30-23-14-29-31(16-23)15-18-5-4-8-22(28)10-18/h2-8,10-11,13-14,16H,9,12,15H2,1H3,(H,30,33)
InChIKeyOSDCLEWPJIGMSM-UHFFFAOYSA-N
XLogP4.86
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide (CID 58117443) is N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide is CC1=C(C(=O)Nc2cnn(Cc3cccc(F)c3)c2)C=C(C2=Cc3ccccc3C2)C(=O)C1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide?
The InChIKey is OSDCLEWPJIGMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O2/c1-17-9-26(32)25(21-11-19-6-2-3-7-20(19)12-21)13-24(17)27(33)30-23-14-29-31(16-23)15-18-5-4-8-22(28)10-18/h2-8,10-11,13-14,16H,9,12,15H2,1H3,(H,30,33).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide?
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 58117443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).