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

C27H27N3O3S — CID 46013384

IUPAC[1-(3-methylphenyl)-3-(2-methylpropyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3cccs3)cc2)c(CC(C)C)nn1-c1cccc(C)c1
InChIInChI=1S/C27H27N3O3S/c1-17(2)15-23-25(20-10-12-21(13-11-20)28-26(32)24-9-6-14-34-24)27(33-19(4)31)30(29-23)22-8-5-7-18(3)16-22/h5-14,16-17H,15H2,1-4H3,(H,28,32)
InChIKeyFSAVBHDMNSAXIC-UHFFFAOYSA-N
MW473.60 g/mol
LogP6.29
Rot. Bonds7

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

[1-(3-methylphenyl)-3-(2-methylpropyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate (PubChem CID 46013384) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is [1-(3-methylphenyl)-3-(2-methylpropyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[1-(3-methylphenyl)-3-(2-methylpropyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
PubChem CID46013384
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name[1-(3-methylphenyl)-3-(2-methylpropyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3cccs3)cc2)c(CC(C)C)nn1-c1cccc(C)c1
InChIInChI=1S/C27H27N3O3S/c1-17(2)15-23-25(20-10-12-21(13-11-20)28-26(32)24-9-6-14-34-24)27(33-19(4)31)30(29-23)22-8-5-7-18(3)16-22/h5-14,16-17H,15H2,1-4H3,(H,28,32)
InChIKeyFSAVBHDMNSAXIC-UHFFFAOYSA-N
XLogP6.29
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3-methylphenyl)-3-(2-methylpropyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [1-(3-methylphenyl)-3-(2-methylpropyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate (CID 46013384) is [1-(3-methylphenyl)-3-(2-methylpropyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [1-(3-methylphenyl)-3-(2-methylpropyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [1-(3-methylphenyl)-3-(2-methylpropyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3cccs3)cc2)c(CC(C)C)nn1-c1cccc(C)c1.
What is the InChIKey of [1-(3-methylphenyl)-3-(2-methylpropyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate?
The InChIKey is FSAVBHDMNSAXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-17(2)15-23-25(20-10-12-21(13-11-20)28-26(32)24-9-6-14-34-24)27(33-19(4)31)30(29-23)22-8-5-7-18(3)16-22/h5-14,16-17H,15H2,1-4H3,(H,28,32).
What are the key properties of [1-(3-methylphenyl)-3-(2-methylpropyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate?
[1-(3-methylphenyl)-3-(2-methylpropyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate has a molecular weight of 473.60 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylphenyl)-3-(2-methylpropyl)-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 46013384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).