(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one

C21H16N2O2 — CID 34047124

IUPAC(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2cnn(-c3ccccc3)c2)oc2ccccc12
InChIInChI=1S/C21H16N2O2/c1-15-18-9-5-6-10-20(18)25-21(15)19(24)12-11-16-13-22-23(14-16)17-7-3-2-4-8-17/h2-14H,1H3/b12-11+
InChIKeyUJKAXHSFZUEIRU-VAWYXSNFSA-N
MW328.37 g/mol
LogP4.82
Rot. Bonds4

About (E)-1-(3-methyl-1-benzofuran-2-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one

(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 34047124) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is (E)-1-(3-methyl-1-benzofuran-2-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
PubChem CID34047124
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2cnn(-c3ccccc3)c2)oc2ccccc12
InChIInChI=1S/C21H16N2O2/c1-15-18-9-5-6-10-20(18)25-21(15)19(24)12-11-16-13-22-23(14-16)17-7-3-2-4-8-17/h2-14H,1H3/b12-11+
InChIKeyUJKAXHSFZUEIRU-VAWYXSNFSA-N
XLogP4.82
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-3-(3-methyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 34046952
(E)-N-[2-(morpholine-4-carbonyl)-1-benzofuran-3-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 46627854
(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 34046964
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(3-methyl-1-benzofuran-2-yl)prop-2-en-1-one
CID 60593522
(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 170877893
3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 169482421
(E)-1-(1H-indol-3-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 78874032
(E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9026830
(E)-1-(3-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9033178
(E)-1-(4-ethoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 27818685
5-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]furan-2-carboxylic acid
CID 9034624
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 60591843

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methyl-1-benzofuran-2-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-methyl-1-benzofuran-2-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one (CID 34047124) is (E)-1-(3-methyl-1-benzofuran-2-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-methyl-1-benzofuran-2-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-methyl-1-benzofuran-2-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one is Cc1c(C(=O)/C=C/c2cnn(-c3ccccc3)c2)oc2ccccc12.
What is the InChIKey of (E)-1-(3-methyl-1-benzofuran-2-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is UJKAXHSFZUEIRU-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H16N2O2/c1-15-18-9-5-6-10-20(18)25-21(15)19(24)12-11-16-13-22-23(14-16)17-7-3-2-4-8-17/h2-14H,1H3/b12-11+.
What are the key properties of (E)-1-(3-methyl-1-benzofuran-2-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 328.37 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methyl-1-benzofuran-2-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 34047124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).