4-[2-chloro-3-(2-ethenoxyethylsulfanyl)-4-ethenylsulfonylbenzoyl]-5-cyclopropyl-2-ethenyl-1H-pyrazol-3-one

C21H21ClN2O5S2 — CID 159540573

IUPAC4-[2-chloro-3-(2-ethenoxyethylsulfanyl)-4-ethenylsulfonylbenzoyl]-5-cyclopropyl-2-ethenyl-1H-pyrazol-3-one
SMILESC=COCCSc1c(S(=O)(=O)C=C)ccc(C(=O)c2c(C3CC3)[nH]n(C=C)c2=O)c1Cl
InChIInChI=1S/C21H21ClN2O5S2/c1-4-24-21(26)16(18(23-24)13-7-8-13)19(25)14-9-10-15(31(27,28)6-3)20(17(14)22)30-12-11-29-5-2/h4-6,9-10,13,23H,1-3,7-8,11-12H2
InChIKeyVXAFVEWVMIAQPF-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.21
Rot. Bonds11

About 4-[2-chloro-3-(2-ethenoxyethylsulfanyl)-4-ethenylsulfonylbenzoyl]-5-cyclopropyl-2-ethenyl-1H-pyrazol-3-one

4-[2-chloro-3-(2-ethenoxyethylsulfanyl)-4-ethenylsulfonylbenzoyl]-5-cyclopropyl-2-ethenyl-1H-pyrazol-3-one (PubChem CID 159540573) has the molecular formula C21H21ClN2O5S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is 4-[2-chloro-3-(2-ethenoxyethylsulfanyl)-4-ethenylsulfonylbenzoyl]-5-cyclopropyl-2-ethenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(2-ethenoxyethylsulfanyl)-4-ethenylsulfonylbenzoyl]-5-cyclopropyl-2-ethenyl-1H-pyrazol-3-one
PubChem CID159540573
Molecular FormulaC21H21ClN2O5S2
Molecular Weight481.00 g/mol
Exact Mass480.06
IUPAC Name4-[2-chloro-3-(2-ethenoxyethylsulfanyl)-4-ethenylsulfonylbenzoyl]-5-cyclopropyl-2-ethenyl-1H-pyrazol-3-one
SMILESC=COCCSc1c(S(=O)(=O)C=C)ccc(C(=O)c2c(C3CC3)[nH]n(C=C)c2=O)c1Cl
InChIInChI=1S/C21H21ClN2O5S2/c1-4-24-21(26)16(18(23-24)13-7-8-13)19(25)14-9-10-15(31(27,28)6-3)20(17(14)22)30-12-11-29-5-2/h4-6,9-10,13,23H,1-3,7-8,11-12H2
InChIKeyVXAFVEWVMIAQPF-UHFFFAOYSA-N
XLogP4.21
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(2-ethenoxyethylsulfanyl)-4-ethenylsulfonylbenzoyl]-5-cyclopropyl-2-ethenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(2-ethenoxyethylsulfanyl)-4-ethenylsulfonylbenzoyl]-5-cyclopropyl-2-ethenyl-1H-pyrazol-3-one (CID 159540573) is 4-[2-chloro-3-(2-ethenoxyethylsulfanyl)-4-ethenylsulfonylbenzoyl]-5-cyclopropyl-2-ethenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(2-ethenoxyethylsulfanyl)-4-ethenylsulfonylbenzoyl]-5-cyclopropyl-2-ethenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(2-ethenoxyethylsulfanyl)-4-ethenylsulfonylbenzoyl]-5-cyclopropyl-2-ethenyl-1H-pyrazol-3-one is C=COCCSc1c(S(=O)(=O)C=C)ccc(C(=O)c2c(C3CC3)[nH]n(C=C)c2=O)c1Cl.
What is the InChIKey of 4-[2-chloro-3-(2-ethenoxyethylsulfanyl)-4-ethenylsulfonylbenzoyl]-5-cyclopropyl-2-ethenyl-1H-pyrazol-3-one?
The InChIKey is VXAFVEWVMIAQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5S2/c1-4-24-21(26)16(18(23-24)13-7-8-13)19(25)14-9-10-15(31(27,28)6-3)20(17(14)22)30-12-11-29-5-2/h4-6,9-10,13,23H,1-3,7-8,11-12H2.
What are the key properties of 4-[2-chloro-3-(2-ethenoxyethylsulfanyl)-4-ethenylsulfonylbenzoyl]-5-cyclopropyl-2-ethenyl-1H-pyrazol-3-one?
4-[2-chloro-3-(2-ethenoxyethylsulfanyl)-4-ethenylsulfonylbenzoyl]-5-cyclopropyl-2-ethenyl-1H-pyrazol-3-one has a molecular weight of 481.00 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(2-ethenoxyethylsulfanyl)-4-ethenylsulfonylbenzoyl]-5-cyclopropyl-2-ethenyl-1H-pyrazol-3-one is sourced from PubChem (CID 159540573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).