[3-(2-fluorophenyl)-1-(2-methylphenyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate

C29H22FN3O3S — CID 46013434

IUPAC[3-(2-fluorophenyl)-1-(2-methylphenyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3cccs3)cc2)c(-c2ccccc2F)nn1-c1ccccc1C
InChIInChI=1S/C29H22FN3O3S/c1-18-8-3-6-11-24(18)33-29(36-19(2)34)26(27(32-33)22-9-4-5-10-23(22)30)20-13-15-21(16-14-20)31-28(35)25-12-7-17-37-25/h3-17H,1-2H3,(H,31,35)
InChIKeyTZKHUEUDJKLMND-UHFFFAOYSA-N
MW511.58 g/mol
LogP6.89
Rot. Bonds6

About [3-(2-fluorophenyl)-1-(2-methylphenyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate

[3-(2-fluorophenyl)-1-(2-methylphenyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate (PubChem CID 46013434) has the molecular formula C29H22FN3O3S and a molecular weight of 511.58 g/mol. Its IUPAC name is [3-(2-fluorophenyl)-1-(2-methylphenyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-(2-fluorophenyl)-1-(2-methylphenyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
PubChem CID46013434
Molecular FormulaC29H22FN3O3S
Molecular Weight511.58 g/mol
Exact Mass511.14
IUPAC Name[3-(2-fluorophenyl)-1-(2-methylphenyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3cccs3)cc2)c(-c2ccccc2F)nn1-c1ccccc1C
InChIInChI=1S/C29H22FN3O3S/c1-18-8-3-6-11-24(18)33-29(36-19(2)34)26(27(32-33)22-9-4-5-10-23(22)30)20-13-15-21(16-14-20)31-28(35)25-12-7-17-37-25/h3-17H,1-2H3,(H,31,35)
InChIKeyTZKHUEUDJKLMND-UHFFFAOYSA-N
XLogP6.89
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2-fluorophenyl)-1-(2-methylphenyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [3-(2-fluorophenyl)-1-(2-methylphenyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate (CID 46013434) is [3-(2-fluorophenyl)-1-(2-methylphenyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [3-(2-fluorophenyl)-1-(2-methylphenyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [3-(2-fluorophenyl)-1-(2-methylphenyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3cccs3)cc2)c(-c2ccccc2F)nn1-c1ccccc1C.
What is the InChIKey of [3-(2-fluorophenyl)-1-(2-methylphenyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate?
The InChIKey is TZKHUEUDJKLMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O3S/c1-18-8-3-6-11-24(18)33-29(36-19(2)34)26(27(32-33)22-9-4-5-10-23(22)30)20-13-15-21(16-14-20)31-28(35)25-12-7-17-37-25/h3-17H,1-2H3,(H,31,35).
What are the key properties of [3-(2-fluorophenyl)-1-(2-methylphenyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate?
[3-(2-fluorophenyl)-1-(2-methylphenyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate has a molecular weight of 511.58 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluorophenyl)-1-(2-methylphenyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 46013434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).