(1-phenylpyrazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C22H22N2O4 — CID 24577217

IUPAC(1-phenylpyrazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCc2cnn(-c3ccccc3)c2)cc1OC
InChIInChI=1S/C22H22N2O4/c1-3-27-20-11-9-17(13-21(20)26-2)10-12-22(25)28-16-18-14-23-24(15-18)19-7-5-4-6-8-19/h4-15H,3,16H2,1-2H3/b12-10+
InChIKeyCZNFKKDCKPSOMT-ZRDIBKRKSA-N
MW378.43 g/mol
LogP4.04
Rot. Bonds8

About (1-phenylpyrazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

(1-phenylpyrazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 24577217) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (1-phenylpyrazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(1-phenylpyrazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID24577217
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(1-phenylpyrazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCc2cnn(-c3ccccc3)c2)cc1OC
InChIInChI=1S/C22H22N2O4/c1-3-27-20-11-9-17(13-21(20)26-2)10-12-22(25)28-16-18-14-23-24(15-18)19-7-5-4-6-8-19/h4-15H,3,16H2,1-2H3/b12-10+
InChIKeyCZNFKKDCKPSOMT-ZRDIBKRKSA-N
XLogP4.04
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 42033430
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 55530493
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253477
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654255
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653890
quinolin-8-ylmethyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 24577220
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 9458303
methyl 5-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 7654003
benzyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 42978024
(2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8887692

Frequently Asked Questions

What is the IUPAC name of (1-phenylpyrazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of (1-phenylpyrazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 24577217) is (1-phenylpyrazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (1-phenylpyrazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (1-phenylpyrazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)OCc2cnn(-c3ccccc3)c2)cc1OC.
What is the InChIKey of (1-phenylpyrazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is CZNFKKDCKPSOMT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-3-27-20-11-9-17(13-21(20)26-2)10-12-22(25)28-16-18-14-23-24(15-18)19-7-5-4-6-8-19/h4-15H,3,16H2,1-2H3/b12-10+.
What are the key properties of (1-phenylpyrazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
(1-phenylpyrazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 378.43 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylpyrazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 24577217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).