(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one

C24H24ClN3O3S — CID 55872525

IUPAC(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)N1CCCc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C24H24ClN3O3S/c1-17-21(24(25)28(26-17)16-18-7-4-3-5-8-18)11-13-23(29)27-14-6-9-19-15-20(32(2,30)31)10-12-22(19)27/h3-5,7-8,10-13,15H,6,9,14,16H2,1-2H3/b13-11+
InChIKeyIDITZQWNBGDPKF-ACCUITESSA-N
MW469.99 g/mol
LogP4.29
Rot. Bonds5

About (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one

(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one (PubChem CID 55872525) has the molecular formula C24H24ClN3O3S and a molecular weight of 469.99 g/mol. Its IUPAC name is (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
PubChem CID55872525
Molecular FormulaC24H24ClN3O3S
Molecular Weight469.99 g/mol
Exact Mass469.12
IUPAC Name(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)N1CCCc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C24H24ClN3O3S/c1-17-21(24(25)28(26-17)16-18-7-4-3-5-8-18)11-13-23(29)27-14-6-9-19-15-20(32(2,30)31)10-12-22(19)27/h3-5,7-8,10-13,15H,6,9,14,16H2,1-2H3/b13-11+
InChIKeyIDITZQWNBGDPKF-ACCUITESSA-N
XLogP4.29
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one
CID 55661641
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
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(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one
CID 26274167
(E)-3-(1,3-benzothiazol-2-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 60530125
benzyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913939
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 2412940
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550797
(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 26908817
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110000927
[4-(benzenesulfonylmethyl)phenyl]-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55873828
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone
CID 71890437
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-propylprop-2-enamide
CID 25393440

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one (CID 55872525) is (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one is Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)N1CCCc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
The InChIKey is IDITZQWNBGDPKF-ACCUITESSA-N. The full InChI is InChI=1S/C24H24ClN3O3S/c1-17-21(24(25)28(26-17)16-18-7-4-3-5-8-18)11-13-23(29)27-14-6-9-19-15-20(32(2,30)31)10-12-22(19)27/h3-5,7-8,10-13,15H,6,9,14,16H2,1-2H3/b13-11+.
What are the key properties of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one has a molecular weight of 469.99 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 55872525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).