[3-cyclopropyl-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate

C25H27N3O3 — CID 46013279

IUPAC[3-cyclopropyl-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)C(C)C)cc2)c(C2CC2)nn1-c1ccc(C)cc1
InChIInChI=1S/C25H27N3O3/c1-15(2)24(30)26-20-11-9-18(10-12-20)22-23(19-7-8-19)27-28(25(22)31-17(4)29)21-13-5-16(3)6-14-21/h5-6,9-15,19H,7-8H2,1-4H3,(H,26,30)
InChIKeyOEUHBWZRTYBQOV-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.24
Rot. Bonds6

About [3-cyclopropyl-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate

[3-cyclopropyl-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate (PubChem CID 46013279) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is [3-cyclopropyl-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-cyclopropyl-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
PubChem CID46013279
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name[3-cyclopropyl-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)C(C)C)cc2)c(C2CC2)nn1-c1ccc(C)cc1
InChIInChI=1S/C25H27N3O3/c1-15(2)24(30)26-20-11-9-18(10-12-20)22-23(19-7-8-19)27-28(25(22)31-17(4)29)21-13-5-16(3)6-14-21/h5-6,9-15,19H,7-8H2,1-4H3,(H,26,30)
InChIKeyOEUHBWZRTYBQOV-UHFFFAOYSA-N
XLogP5.24
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-cyclopropyl-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [3-cyclopropyl-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate (CID 46013279) is [3-cyclopropyl-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [3-cyclopropyl-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [3-cyclopropyl-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)C(C)C)cc2)c(C2CC2)nn1-c1ccc(C)cc1.
What is the InChIKey of [3-cyclopropyl-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate?
The InChIKey is OEUHBWZRTYBQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-15(2)24(30)26-20-11-9-18(10-12-20)22-23(19-7-8-19)27-28(25(22)31-17(4)29)21-13-5-16(3)6-14-21/h5-6,9-15,19H,7-8H2,1-4H3,(H,26,30).
What are the key properties of [3-cyclopropyl-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate?
[3-cyclopropyl-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate has a molecular weight of 417.51 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 46013279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).