1-[3-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-4-phenylpyrrolidin-1-yl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-1-one

C30H40N4O3S — CID 147525855

IUPAC1-[3-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-4-phenylpyrrolidin-1-yl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-1-one
SMILESCCS(=O)(=O)c1ccc(CCC(=O)N2CC(c3ccccc3)C(c3cn(C(C)C)nc3C(C)(C)C)C2)nc1
InChIInChI=1S/C30H40N4O3S/c1-7-38(36,37)24-15-13-23(31-17-24)14-16-28(35)33-18-25(22-11-9-8-10-12-22)26(19-33)27-20-34(21(2)3)32-29(27)30(4,5)6/h8-13,15,17,20-21,25-26H,7,14,16,18-19H2,1-6H3
InChIKeyFMBVIJDFAMHMGW-UHFFFAOYSA-N
MW536.74 g/mol
LogP5.29
Rot. Bonds8

About 1-[3-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-4-phenylpyrrolidin-1-yl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-1-one

1-[3-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-4-phenylpyrrolidin-1-yl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-1-one (PubChem CID 147525855) has the molecular formula C30H40N4O3S and a molecular weight of 536.74 g/mol. Its IUPAC name is 1-[3-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-4-phenylpyrrolidin-1-yl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-4-phenylpyrrolidin-1-yl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-1-one
PubChem CID147525855
Molecular FormulaC30H40N4O3S
Molecular Weight536.74 g/mol
Exact Mass536.28
IUPAC Name1-[3-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-4-phenylpyrrolidin-1-yl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-1-one
SMILESCCS(=O)(=O)c1ccc(CCC(=O)N2CC(c3ccccc3)C(c3cn(C(C)C)nc3C(C)(C)C)C2)nc1
InChIInChI=1S/C30H40N4O3S/c1-7-38(36,37)24-15-13-23(31-17-24)14-16-28(35)33-18-25(22-11-9-8-10-12-22)26(19-33)27-20-34(21(2)3)32-29(27)30(4,5)6/h8-13,15,17,20-21,25-26H,7,14,16,18-19H2,1-6H3
InChIKeyFMBVIJDFAMHMGW-UHFFFAOYSA-N
XLogP5.29
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-4-phenylpyrrolidin-1-yl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-1-one?
The IUPAC name of 1-[3-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-4-phenylpyrrolidin-1-yl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-1-one (CID 147525855) is 1-[3-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-4-phenylpyrrolidin-1-yl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-1-one.
What is the SMILES notation for 1-[3-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-4-phenylpyrrolidin-1-yl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-1-one?
The canonical SMILES for 1-[3-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-4-phenylpyrrolidin-1-yl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-1-one is CCS(=O)(=O)c1ccc(CCC(=O)N2CC(c3ccccc3)C(c3cn(C(C)C)nc3C(C)(C)C)C2)nc1.
What is the InChIKey of 1-[3-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-4-phenylpyrrolidin-1-yl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-1-one?
The InChIKey is FMBVIJDFAMHMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3S/c1-7-38(36,37)24-15-13-23(31-17-24)14-16-28(35)33-18-25(22-11-9-8-10-12-22)26(19-33)27-20-34(21(2)3)32-29(27)30(4,5)6/h8-13,15,17,20-21,25-26H,7,14,16,18-19H2,1-6H3.
What are the key properties of 1-[3-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-4-phenylpyrrolidin-1-yl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-1-one?
1-[3-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-4-phenylpyrrolidin-1-yl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-1-one has a molecular weight of 536.74 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)-4-phenylpyrrolidin-1-yl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-1-one is sourced from PubChem (CID 147525855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).