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

C24H25N3O3 — CID 46013339

IUPAC[3-cyclopropyl-1-(3-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
SMILESCCC(=O)Nc1ccc(-c2c(C3CC3)nn(-c3cccc(C)c3)c2OC(C)=O)cc1
InChIInChI=1S/C24H25N3O3/c1-4-21(29)25-19-12-10-17(11-13-19)22-23(18-8-9-18)26-27(24(22)30-16(3)28)20-7-5-6-15(2)14-20/h5-7,10-14,18H,4,8-9H2,1-3H3,(H,25,29)
InChIKeyHCSZYLUQPQJHGW-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.00
Rot. Bonds6

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

[3-cyclopropyl-1-(3-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate (PubChem CID 46013339) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is [3-cyclopropyl-1-(3-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-cyclopropyl-1-(3-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
PubChem CID46013339
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name[3-cyclopropyl-1-(3-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
SMILESCCC(=O)Nc1ccc(-c2c(C3CC3)nn(-c3cccc(C)c3)c2OC(C)=O)cc1
InChIInChI=1S/C24H25N3O3/c1-4-21(29)25-19-12-10-17(11-13-19)22-23(18-8-9-18)26-27(24(22)30-16(3)28)20-7-5-6-15(2)14-20/h5-7,10-14,18H,4,8-9H2,1-3H3,(H,25,29)
InChIKeyHCSZYLUQPQJHGW-UHFFFAOYSA-N
XLogP5.00
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-1-(3-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [3-cyclopropyl-1-(3-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate (CID 46013339) is [3-cyclopropyl-1-(3-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [3-cyclopropyl-1-(3-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [3-cyclopropyl-1-(3-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate is CCC(=O)Nc1ccc(-c2c(C3CC3)nn(-c3cccc(C)c3)c2OC(C)=O)cc1.
What is the InChIKey of [3-cyclopropyl-1-(3-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate?
The InChIKey is HCSZYLUQPQJHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-4-21(29)25-19-12-10-17(11-13-19)22-23(18-8-9-18)26-27(24(22)30-16(3)28)20-7-5-6-15(2)14-20/h5-7,10-14,18H,4,8-9H2,1-3H3,(H,25,29).
What are the key properties of [3-cyclopropyl-1-(3-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate?
[3-cyclopropyl-1-(3-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate has a molecular weight of 403.48 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-1-(3-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 46013339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).