(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]prop-2-enamide

C24H26ClN3O3 — CID 134014057

IUPAC(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1OC
InChIInChI=1S/C24H26ClN3O3/c1-5-31-24-21(25)13-18(14-22(24)30-4)11-12-23(29)26-15-20-16(2)27-28(17(20)3)19-9-7-6-8-10-19/h6-14H,5,15H2,1-4H3,(H,26,29)/b12-11+
InChIKeyMHFMCHVOQCZBTL-VAWYXSNFSA-N
MW439.94 g/mol
LogP4.88
Rot. Bonds8

About (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]prop-2-enamide

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]prop-2-enamide (PubChem CID 134014057) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]prop-2-enamide
PubChem CID134014057
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1OC
InChIInChI=1S/C24H26ClN3O3/c1-5-31-24-21(25)13-18(14-22(24)30-4)11-12-23(29)26-15-20-16(2)27-28(17(20)3)19-9-7-6-8-10-19/h6-14H,5,15H2,1-4H3,(H,26,29)/b12-11+
InChIKeyMHFMCHVOQCZBTL-VAWYXSNFSA-N
XLogP4.88
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 134014040
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 17495512
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
CID 78892766
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]prop-2-enamide
CID 72689909
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 8943367
N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-2-methylbenzohydrazide
CID 9220756
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76860857
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315187
(E)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-methylphenyl)prop-2-enamide
CID 60533292
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842197
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 26208549

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]prop-2-enamide (CID 134014057) is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]prop-2-enamide is CCOc1c(Cl)cc(/C=C/C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
The InChIKey is MHFMCHVOQCZBTL-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-5-31-24-21(25)13-18(14-22(24)30-4)11-12-23(29)26-15-20-16(2)27-28(17(20)3)19-9-7-6-8-10-19/h6-14H,5,15H2,1-4H3,(H,26,29)/b12-11+.
What are the key properties of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]prop-2-enamide has a molecular weight of 439.94 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 134014057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).