ethyl 3-[5-(4-fluorophenyl)sulfonyl-5-prop-1-en-2-yl-6,7-dihydro-4H-indazol-1-yl]propanoate

C21H25FN2O4S — CID 123537577

IUPACethyl 3-[5-(4-fluorophenyl)sulfonyl-5-prop-1-en-2-yl-6,7-dihydro-4H-indazol-1-yl]propanoate
SMILESC=C(C)C1(S(=O)(=O)c2ccc(F)cc2)CCc2c(cnn2CCC(=O)OCC)C1
InChIInChI=1S/C21H25FN2O4S/c1-4-28-20(25)10-12-24-19-9-11-21(15(2)3,13-16(19)14-23-24)29(26,27)18-7-5-17(22)6-8-18/h5-8,14H,2,4,9-13H2,1,3H3
InChIKeyMNECRQATTHFEFP-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.25
Rot. Bonds7

About ethyl 3-[5-(4-fluorophenyl)sulfonyl-5-prop-1-en-2-yl-6,7-dihydro-4H-indazol-1-yl]propanoate

ethyl 3-[5-(4-fluorophenyl)sulfonyl-5-prop-1-en-2-yl-6,7-dihydro-4H-indazol-1-yl]propanoate (PubChem CID 123537577) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl 3-[5-(4-fluorophenyl)sulfonyl-5-prop-1-en-2-yl-6,7-dihydro-4H-indazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(4-fluorophenyl)sulfonyl-5-prop-1-en-2-yl-6,7-dihydro-4H-indazol-1-yl]propanoate
PubChem CID123537577
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Nameethyl 3-[5-(4-fluorophenyl)sulfonyl-5-prop-1-en-2-yl-6,7-dihydro-4H-indazol-1-yl]propanoate
SMILESC=C(C)C1(S(=O)(=O)c2ccc(F)cc2)CCc2c(cnn2CCC(=O)OCC)C1
InChIInChI=1S/C21H25FN2O4S/c1-4-28-20(25)10-12-24-19-9-11-21(15(2)3,13-16(19)14-23-24)29(26,27)18-7-5-17(22)6-8-18/h5-8,14H,2,4,9-13H2,1,3H3
InChIKeyMNECRQATTHFEFP-UHFFFAOYSA-N
XLogP3.25
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(4-fluorophenyl)sulfonyl-5-prop-1-en-2-yl-6,7-dihydro-4H-indazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[5-(4-fluorophenyl)sulfonyl-5-prop-1-en-2-yl-6,7-dihydro-4H-indazol-1-yl]propanoate (CID 123537577) is ethyl 3-[5-(4-fluorophenyl)sulfonyl-5-prop-1-en-2-yl-6,7-dihydro-4H-indazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-(4-fluorophenyl)sulfonyl-5-prop-1-en-2-yl-6,7-dihydro-4H-indazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[5-(4-fluorophenyl)sulfonyl-5-prop-1-en-2-yl-6,7-dihydro-4H-indazol-1-yl]propanoate is C=C(C)C1(S(=O)(=O)c2ccc(F)cc2)CCc2c(cnn2CCC(=O)OCC)C1.
What is the InChIKey of ethyl 3-[5-(4-fluorophenyl)sulfonyl-5-prop-1-en-2-yl-6,7-dihydro-4H-indazol-1-yl]propanoate?
The InChIKey is MNECRQATTHFEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-4-28-20(25)10-12-24-19-9-11-21(15(2)3,13-16(19)14-23-24)29(26,27)18-7-5-17(22)6-8-18/h5-8,14H,2,4,9-13H2,1,3H3.
What are the key properties of ethyl 3-[5-(4-fluorophenyl)sulfonyl-5-prop-1-en-2-yl-6,7-dihydro-4H-indazol-1-yl]propanoate?
ethyl 3-[5-(4-fluorophenyl)sulfonyl-5-prop-1-en-2-yl-6,7-dihydro-4H-indazol-1-yl]propanoate has a molecular weight of 420.51 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(4-fluorophenyl)sulfonyl-5-prop-1-en-2-yl-6,7-dihydro-4H-indazol-1-yl]propanoate is sourced from PubChem (CID 123537577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).