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1-[3-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one

C30H37N3O3S — CID 157177926

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[3-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one
SMILESCCS(=O)(=O)c1ccc(CCC(=O)N2CC(c3ccccc3)C(c3cc(C4CC4)nn3C(C)C)C2)cc1
InChIInChI=1S/C30H37N3O3S/c1-4-37(35,36)25-15-10-22(11-16-25)12-17-30(34)32-19-26(23-8-6-5-7-9-23)27(20-32)29-18-28(24-13-14-24)31-33(29)21(2)3/h5-11,15-16,18,21,24,26-27H,4,12-14,17,19-20H2,1-3H3
InChIKeyAOFSNQHPWYAVNP-UHFFFAOYSA-N
MW519.71 g/mol
LogP5.48
Rot. Bonds9

About 1-[3-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one

1-[3-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one (PubChem CID 157177926) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is 1-[3-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one
PubChem CID157177926
Molecular FormulaC30H37N3O3S
Molecular Weight519.71 g/mol
Exact Mass519.26
IUPAC Name1-[3-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one
SMILESCCS(=O)(=O)c1ccc(CCC(=O)N2CC(c3ccccc3)C(c3cc(C4CC4)nn3C(C)C)C2)cc1
InChIInChI=1S/C30H37N3O3S/c1-4-37(35,36)25-15-10-22(11-16-25)12-17-30(34)32-19-26(23-8-6-5-7-9-23)27(20-32)29-18-28(24-13-14-24)31-33(29)21(2)3/h5-11,15-16,18,21,24,26-27H,4,12-14,17,19-20H2,1-3H3
InChIKeyAOFSNQHPWYAVNP-UHFFFAOYSA-N
XLogP5.48
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-[3-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one (CID 157177926) is 1-[3-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-[3-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one is CCS(=O)(=O)c1ccc(CCC(=O)N2CC(c3ccccc3)C(c3cc(C4CC4)nn3C(C)C)C2)cc1.
What is the InChIKey of 1-[3-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one?
The InChIKey is AOFSNQHPWYAVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-4-37(35,36)25-15-10-22(11-16-25)12-17-30(34)32-19-26(23-8-6-5-7-9-23)27(20-32)29-18-28(24-13-14-24)31-33(29)21(2)3/h5-11,15-16,18,21,24,26-27H,4,12-14,17,19-20H2,1-3H3.
What are the key properties of 1-[3-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one?
1-[3-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one has a molecular weight of 519.71 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl)-4-phenylpyrrolidin-1-yl]-3-(4-ethylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 157177926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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