[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 1,3-diphenylpyrazole-4-carboxylate

C31H22FN3O3 — CID 4544812

IUPAC[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(OC1c2ccccc2C(=O)N1Cc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C31H22FN3O3/c32-23-17-15-21(16-18-23)19-34-29(36)25-13-7-8-14-26(25)30(34)38-31(37)27-20-35(24-11-5-2-6-12-24)33-28(27)22-9-3-1-4-10-22/h1-18,20,30H,19H2
InChIKeyJOROWVPHWWGTLX-UHFFFAOYSA-N
MW503.53 g/mol
LogP6.19
Rot. Bonds6

About [2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 1,3-diphenylpyrazole-4-carboxylate

[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 4544812) has the molecular formula C31H22FN3O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 1,3-diphenylpyrazole-4-carboxylate
PubChem CID4544812
Molecular FormulaC31H22FN3O3
Molecular Weight503.53 g/mol
Exact Mass503.16
IUPAC Name[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(OC1c2ccccc2C(=O)N1Cc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C31H22FN3O3/c32-23-17-15-21(16-18-23)19-34-29(36)25-13-7-8-14-26(25)30(34)38-31(37)27-20-35(24-11-5-2-6-12-24)33-28(27)22-9-3-1-4-10-22/h1-18,20,30H,19H2
InChIKeyJOROWVPHWWGTLX-UHFFFAOYSA-N
XLogP6.19
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 1,3-diphenylpyrazole-4-carboxylate (CID 4544812) is [2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 1,3-diphenylpyrazole-4-carboxylate is O=C(OC1c2ccccc2C(=O)N1Cc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of [2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is JOROWVPHWWGTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN3O3/c32-23-17-15-21(16-18-23)19-34-29(36)25-13-7-8-14-26(25)30(34)38-31(37)27-20-35(24-11-5-2-6-12-24)33-28(27)22-9-3-1-4-10-22/h1-18,20,30H,19H2.
What are the key properties of [2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 1,3-diphenylpyrazole-4-carboxylate?
[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 503.53 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 4544812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).