(E)-3-(3-methyl-1-phenyl-5-quinolin-8-ylsulfanylpyrazol-4-yl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one

C32H24N4OS — CID 19559102

IUPAC(E)-3-(3-methyl-1-phenyl-5-quinolin-8-ylsulfanylpyrazol-4-yl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(Sc2cccc3cccnc23)c1/C=C/C(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C32H24N4OS/c1-23-28(18-19-29(37)24-14-16-26(17-15-24)35-21-5-6-22-35)32(36(34-23)27-11-3-2-4-12-27)38-30-13-7-9-25-10-8-20-33-31(25)30/h2-22H,1H3/b19-18+
InChIKeyYUCZHTDEFMIUQX-VHEBQXMUSA-N
MW512.64 g/mol
LogP7.57
Rot. Bonds7

About (E)-3-(3-methyl-1-phenyl-5-quinolin-8-ylsulfanylpyrazol-4-yl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one

(E)-3-(3-methyl-1-phenyl-5-quinolin-8-ylsulfanylpyrazol-4-yl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one (PubChem CID 19559102) has the molecular formula C32H24N4OS and a molecular weight of 512.64 g/mol. Its IUPAC name is (E)-3-(3-methyl-1-phenyl-5-quinolin-8-ylsulfanylpyrazol-4-yl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methyl-1-phenyl-5-quinolin-8-ylsulfanylpyrazol-4-yl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
PubChem CID19559102
Molecular FormulaC32H24N4OS
Molecular Weight512.64 g/mol
Exact Mass512.17
IUPAC Name(E)-3-(3-methyl-1-phenyl-5-quinolin-8-ylsulfanylpyrazol-4-yl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(Sc2cccc3cccnc23)c1/C=C/C(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C32H24N4OS/c1-23-28(18-19-29(37)24-14-16-26(17-15-24)35-21-5-6-22-35)32(36(34-23)27-11-3-2-4-12-27)38-30-13-7-9-25-10-8-20-33-31(25)30/h2-22H,1H3/b19-18+
InChIKeyYUCZHTDEFMIUQX-VHEBQXMUSA-N
XLogP7.57
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 57.57
H-Bond Donors ≤ 50
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-methyl-1-phenyl-5-quinolin-8-ylsulfanylpyrazol-4-yl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-methyl-1-phenyl-5-quinolin-8-ylsulfanylpyrazol-4-yl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one (CID 19559102) is (E)-3-(3-methyl-1-phenyl-5-quinolin-8-ylsulfanylpyrazol-4-yl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methyl-1-phenyl-5-quinolin-8-ylsulfanylpyrazol-4-yl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methyl-1-phenyl-5-quinolin-8-ylsulfanylpyrazol-4-yl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one is Cc1nn(-c2ccccc2)c(Sc2cccc3cccnc23)c1/C=C/C(=O)c1ccc(-n2cccc2)cc1.
What is the InChIKey of (E)-3-(3-methyl-1-phenyl-5-quinolin-8-ylsulfanylpyrazol-4-yl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?
The InChIKey is YUCZHTDEFMIUQX-VHEBQXMUSA-N. The full InChI is InChI=1S/C32H24N4OS/c1-23-28(18-19-29(37)24-14-16-26(17-15-24)35-21-5-6-22-35)32(36(34-23)27-11-3-2-4-12-27)38-30-13-7-9-25-10-8-20-33-31(25)30/h2-22H,1H3/b19-18+.
What are the key properties of (E)-3-(3-methyl-1-phenyl-5-quinolin-8-ylsulfanylpyrazol-4-yl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?
(E)-3-(3-methyl-1-phenyl-5-quinolin-8-ylsulfanylpyrazol-4-yl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 512.64 g/mol, XLogP of 7.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methyl-1-phenyl-5-quinolin-8-ylsulfanylpyrazol-4-yl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19559102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).