1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

C23H17ClN2O2S — CID 3994984

IUPAC1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C23H17ClN2O2S/c1-28-19-10-7-16(8-11-19)23-17(9-12-20(27)21-13-14-22(24)29-21)15-26(25-23)18-5-3-2-4-6-18/h2-15H,1H3
InChIKeyFVLWHZAFZWNNCJ-UHFFFAOYSA-N
MW420.92 g/mol
LogP6.16
Rot. Bonds6

About 1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one

1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 3994984) has the molecular formula C23H17ClN2O2S and a molecular weight of 420.92 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
PubChem CID3994984
Molecular FormulaC23H17ClN2O2S
Molecular Weight420.92 g/mol
Exact Mass420.07
IUPAC Name1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C23H17ClN2O2S/c1-28-19-10-7-16(8-11-19)23-17(9-12-20(27)21-13-14-22(24)29-21)15-26(25-23)18-5-3-2-4-6-18/h2-15H,1H3
InChIKeyFVLWHZAFZWNNCJ-UHFFFAOYSA-N
XLogP6.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.92
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 3917328
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4842003
N,N-diethyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340732
(E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 10068737
N-benzyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340100
N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 18830508
(E)-1-(5-benzylthiophen-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
CID 19561333
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841933
(E)-1-(4-bromophenyl)-3-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-en-1-one
CID 155810674
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
[(1S)-1-cyanoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841935
[1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 55389924

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one (CID 3994984) is 1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is COc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is FVLWHZAFZWNNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O2S/c1-28-19-10-7-16(8-11-19)23-17(9-12-20(27)21-13-14-22(24)29-21)15-26(25-23)18-5-3-2-4-6-18/h2-15H,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one?
1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 420.92 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 3994984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).