(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one

C22H22N2O3 — CID 19563093

IUPAC(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cnn(C)c2C)ccc1OCc1ccccc1
InChIInChI=1S/C22H22N2O3/c1-16-19(14-23-24(16)2)20(25)11-9-17-10-12-21(22(13-17)26-3)27-15-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3/b11-9+
InChIKeyIVMVUFVFQTXJCL-PKNBQFBNSA-N
MW362.43 g/mol
LogP4.21
Rot. Bonds7

About (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one

(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 19563093) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID19563093
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cnn(C)c2C)ccc1OCc1ccccc1
InChIInChI=1S/C22H22N2O3/c1-16-19(14-23-24(16)2)20(25)11-9-17-10-12-21(22(13-17)26-3)27-15-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3/b11-9+
InChIKeyIVMVUFVFQTXJCL-PKNBQFBNSA-N
XLogP4.21
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.21
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)-1-(1,5-dimethylpyrazol-4-yl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19563280
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19563214
(E)-1-(1-ethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19543385
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
CID 12681944
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854073
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19567244
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19563110
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one
CID 19563164
(E)-1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 143913926
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one (CID 19563093) is (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2cnn(C)c2C)ccc1OCc1ccccc1.
What is the InChIKey of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is IVMVUFVFQTXJCL-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-16-19(14-23-24(16)2)20(25)11-9-17-10-12-21(22(13-17)26-3)27-15-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3/b11-9+.
What are the key properties of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 362.43 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19563093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).