[4-[4-(3-methylbutanoylamino)phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate

C25H29N3O3 — CID 46013775

IUPAC[4-[4-(3-methylbutanoylamino)phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)CC(C)C)cc2)c(C(C)C)nn1-c1ccccc1
InChIInChI=1S/C25H29N3O3/c1-16(2)15-22(30)26-20-13-11-19(12-14-20)23-24(17(3)4)27-28(25(23)31-18(5)29)21-9-7-6-8-10-21/h6-14,16-17H,15H2,1-5H3,(H,26,30)
InChIKeyDXNDEVJMJXMPAA-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.57
Rot. Bonds7

About [4-[4-(3-methylbutanoylamino)phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate

[4-[4-(3-methylbutanoylamino)phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate (PubChem CID 46013775) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is [4-[4-(3-methylbutanoylamino)phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-(3-methylbutanoylamino)phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate
PubChem CID46013775
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name[4-[4-(3-methylbutanoylamino)phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)CC(C)C)cc2)c(C(C)C)nn1-c1ccccc1
InChIInChI=1S/C25H29N3O3/c1-16(2)15-22(30)26-20-13-11-19(12-14-20)23-24(17(3)4)27-28(25(23)31-18(5)29)21-9-7-6-8-10-21/h6-14,16-17H,15H2,1-5H3,(H,26,30)
InChIKeyDXNDEVJMJXMPAA-UHFFFAOYSA-N
XLogP5.57
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-methylbutanoylamino)phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate?
The IUPAC name of [4-[4-(3-methylbutanoylamino)phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate (CID 46013775) is [4-[4-(3-methylbutanoylamino)phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-(3-methylbutanoylamino)phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-(3-methylbutanoylamino)phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)CC(C)C)cc2)c(C(C)C)nn1-c1ccccc1.
What is the InChIKey of [4-[4-(3-methylbutanoylamino)phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate?
The InChIKey is DXNDEVJMJXMPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-16(2)15-22(30)26-20-13-11-19(12-14-20)23-24(17(3)4)27-28(25(23)31-18(5)29)21-9-7-6-8-10-21/h6-14,16-17H,15H2,1-5H3,(H,26,30).
What are the key properties of [4-[4-(3-methylbutanoylamino)phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate?
[4-[4-(3-methylbutanoylamino)phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate has a molecular weight of 419.53 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-methylbutanoylamino)phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate is sourced from PubChem (CID 46013775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).