(E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one

C23H18N2O2S — CID 10068737

IUPAC(E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccsc2)cc1
InChIInChI=1S/C23H18N2O2S/c1-27-21-10-7-17(8-11-21)22(26)12-9-18-15-25(20-5-3-2-4-6-20)24-23(18)19-13-14-28-16-19/h2-16H,1H3/b12-9+
InChIKeyJZSXEGXYVCYANW-FMIVXFBMSA-N
MW386.48 g/mol
LogP5.51
Rot. Bonds6

About (E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one

(E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 10068737) has the molecular formula C23H18N2O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID10068737
Molecular FormulaC23H18N2O2S
Molecular Weight386.48 g/mol
Exact Mass386.11
IUPAC Name(E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccsc2)cc1
InChIInChI=1S/C23H18N2O2S/c1-27-21-10-7-17(8-11-21)22(26)12-9-18-15-25(20-5-3-2-4-6-20)24-23(18)19-13-14-28-16-19/h2-16H,1H3/b12-9+
InChIKeyJZSXEGXYVCYANW-FMIVXFBMSA-N
XLogP5.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 55.51
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

N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 18830508
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
methyl 2-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetate
CID 76877718
1-(5-chlorothiophen-2-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 3994984
N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide
CID 18830507
(E)-1-(4-methylphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 18228455
3-[3-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 47078670
(E)-1-(4-methoxyphenyl)-3-[1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]prop-2-en-1-one
CID 170987824
(E)-1-(4-bromophenyl)-3-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-en-1-one
CID 155810674
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043
3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 3917328
N,N-diethyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340732

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one (CID 10068737) is (E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccsc2)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is JZSXEGXYVCYANW-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H18N2O2S/c1-27-21-10-7-17(8-11-21)22(26)12-9-18-15-25(20-5-3-2-4-6-20)24-23(18)19-13-14-28-16-19/h2-16H,1H3/b12-9+.
What are the key properties of (E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 386.48 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 10068737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).