(E)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(1S,3R)-3-hydroxycyclopentyl]-1-(1-methylpyrazol-3-yl)but-3-en-2-one

C25H30N2O4S — CID 159808571

IUPAC(E)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(1S,3R)-3-hydroxycyclopentyl]-1-(1-methylpyrazol-3-yl)but-3-en-2-one
SMILESCn1ccc(CC(=O)/C(=C/[C@H]2CC[C@@H](O)C2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)n1
InChIInChI=1S/C25H30N2O4S/c1-27-11-10-19(26-27)15-24(29)22(13-16-2-6-20(28)12-16)18-5-9-25(23(14-18)17-3-4-17)32(30,31)21-7-8-21/h5,9-11,13-14,16-17,20-21,28H,2-4,6-8,12,15H2,1H3/b22-13+/t16-,20+/m0/s1
InChIKeyNKSKQZUSIOIWJG-KSWTUVBBSA-N
MW454.59 g/mol
LogP3.59
Rot. Bonds8

About (E)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(1S,3R)-3-hydroxycyclopentyl]-1-(1-methylpyrazol-3-yl)but-3-en-2-one

(E)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(1S,3R)-3-hydroxycyclopentyl]-1-(1-methylpyrazol-3-yl)but-3-en-2-one (PubChem CID 159808571) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is (E)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(1S,3R)-3-hydroxycyclopentyl]-1-(1-methylpyrazol-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(1S,3R)-3-hydroxycyclopentyl]-1-(1-methylpyrazol-3-yl)but-3-en-2-one
PubChem CID159808571
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name(E)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(1S,3R)-3-hydroxycyclopentyl]-1-(1-methylpyrazol-3-yl)but-3-en-2-one
SMILESCn1ccc(CC(=O)/C(=C/[C@H]2CC[C@@H](O)C2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)n1
InChIInChI=1S/C25H30N2O4S/c1-27-11-10-19(26-27)15-24(29)22(13-16-2-6-20(28)12-16)18-5-9-25(23(14-18)17-3-4-17)32(30,31)21-7-8-21/h5,9-11,13-14,16-17,20-21,28H,2-4,6-8,12,15H2,1H3/b22-13+/t16-,20+/m0/s1
InChIKeyNKSKQZUSIOIWJG-KSWTUVBBSA-N
XLogP3.59
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(1S,3R)-3-hydroxycyclopentyl]-1-(1-methylpyrazol-3-yl)but-3-en-2-one?
The IUPAC name of (E)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(1S,3R)-3-hydroxycyclopentyl]-1-(1-methylpyrazol-3-yl)but-3-en-2-one (CID 159808571) is (E)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(1S,3R)-3-hydroxycyclopentyl]-1-(1-methylpyrazol-3-yl)but-3-en-2-one.
What is the SMILES notation for (E)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(1S,3R)-3-hydroxycyclopentyl]-1-(1-methylpyrazol-3-yl)but-3-en-2-one?
The canonical SMILES for (E)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(1S,3R)-3-hydroxycyclopentyl]-1-(1-methylpyrazol-3-yl)but-3-en-2-one is Cn1ccc(CC(=O)/C(=C/[C@H]2CC[C@@H](O)C2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)n1.
What is the InChIKey of (E)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(1S,3R)-3-hydroxycyclopentyl]-1-(1-methylpyrazol-3-yl)but-3-en-2-one?
The InChIKey is NKSKQZUSIOIWJG-KSWTUVBBSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-27-11-10-19(26-27)15-24(29)22(13-16-2-6-20(28)12-16)18-5-9-25(23(14-18)17-3-4-17)32(30,31)21-7-8-21/h5,9-11,13-14,16-17,20-21,28H,2-4,6-8,12,15H2,1H3/b22-13+/t16-,20+/m0/s1.
What are the key properties of (E)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(1S,3R)-3-hydroxycyclopentyl]-1-(1-methylpyrazol-3-yl)but-3-en-2-one?
(E)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(1S,3R)-3-hydroxycyclopentyl]-1-(1-methylpyrazol-3-yl)but-3-en-2-one has a molecular weight of 454.59 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[(1S,3R)-3-hydroxycyclopentyl]-1-(1-methylpyrazol-3-yl)but-3-en-2-one is sourced from PubChem (CID 159808571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).