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

C27H24N2O3 — CID 156773818

IUPAC(E)-1-(4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-3-methyl-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2c(C)nn(-c3ccccc3)c2-c2ccccc2OC)cc1
InChIInChI=1S/C27H24N2O3/c1-19-23(17-18-25(30)20-13-15-22(31-2)16-14-20)27(24-11-7-8-12-26(24)32-3)29(28-19)21-9-5-4-6-10-21/h4-18H,1-3H3/b18-17+
InChIKeyNBWZAOVCABYQSB-ISLYRVAYSA-N
MW424.50 g/mol
LogP5.76
Rot. Bonds7

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

(E)-1-(4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-3-methyl-1-phenylpyrazol-4-yl]prop-2-en-1-one (PubChem CID 156773818) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-3-methyl-1-phenylpyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-3-methyl-1-phenylpyrazol-4-yl]prop-2-en-1-one
PubChem CID156773818
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name(E)-1-(4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-3-methyl-1-phenylpyrazol-4-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2c(C)nn(-c3ccccc3)c2-c2ccccc2OC)cc1
InChIInChI=1S/C27H24N2O3/c1-19-23(17-18-25(30)20-13-15-22(31-2)16-14-20)27(24-11-7-8-12-26(24)32-3)29(28-19)21-9-5-4-6-10-21/h4-18H,1-3H3/b18-17+
InChIKeyNBWZAOVCABYQSB-ISLYRVAYSA-N
XLogP5.76
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.76
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

(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856842
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913259
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
5-(4-methoxyphenyl)-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 156773816
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 26086243
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583271
N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methoxybenzamide
CID 6200239
4-methoxy-N-[(Z)-(5-methoxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 5452451
(E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one
CID 51350080
1-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]-3-propan-2-ylurea
CID 43071501
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 78781676

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-3-methyl-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-3-methyl-1-phenylpyrazol-4-yl]prop-2-en-1-one (CID 156773818) is (E)-1-(4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-3-methyl-1-phenylpyrazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-3-methyl-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-3-methyl-1-phenylpyrazol-4-yl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2c(C)nn(-c3ccccc3)c2-c2ccccc2OC)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-3-methyl-1-phenylpyrazol-4-yl]prop-2-en-1-one?
The InChIKey is NBWZAOVCABYQSB-ISLYRVAYSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-19-23(17-18-25(30)20-13-15-22(31-2)16-14-20)27(24-11-7-8-12-26(24)32-3)29(28-19)21-9-5-4-6-10-21/h4-18H,1-3H3/b18-17+.
What are the key properties of (E)-1-(4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-3-methyl-1-phenylpyrazol-4-yl]prop-2-en-1-one?
(E)-1-(4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-3-methyl-1-phenylpyrazol-4-yl]prop-2-en-1-one has a molecular weight of 424.50 g/mol, XLogP of 5.76, 7 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-[5-(2-methoxyphenyl)-3-methyl-1-phenylpyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 156773818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).