(5-acetyl-2-methoxyphenyl)methyl (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate

C21H25ClN2O4 — CID 7904671

IUPAC(5-acetyl-2-methoxyphenyl)methyl (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl
InChIInChI=1S/C21H25ClN2O4/c1-13(2)11-24-21(22)18(14(3)23-24)7-9-20(26)28-12-17-10-16(15(4)25)6-8-19(17)27-5/h6-10,13H,11-12H2,1-5H3/b9-7+
InChIKeyWYPSFMWBPYXLIO-VQHVLOKHSA-N
MW404.89 g/mol
LogP4.47
Rot. Bonds8

About (5-acetyl-2-methoxyphenyl)methyl (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate

(5-acetyl-2-methoxyphenyl)methyl (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 7904671) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
PubChem CID7904671
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl
InChIInChI=1S/C21H25ClN2O4/c1-13(2)11-24-21(22)18(14(3)23-24)7-9-20(26)28-12-17-10-16(15(4)25)6-8-19(17)27-5/h6-10,13H,11-12H2,1-5H3/b9-7+
InChIKeyWYPSFMWBPYXLIO-VQHVLOKHSA-N
XLogP4.47
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.47
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

(5-acetyl-2-ethoxyphenyl)methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2128970
N-(5-acetamido-2-methoxyphenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 74493622
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
CID 46633180
(E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-en-1-one
CID 26959737
(5-acetyl-2-methoxyphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6087705
methyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate
CID 76859674
(5-acetyl-2-methoxyphenyl)methyl 3-(3-methoxyphenyl)prop-2-enoate
CID 71954010
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 31745446
N'-[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]-4-methylbenzohydrazide
CID 9366136
(5-acetyl-2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683917
[2-(4-ethylanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
CID 7904789
[2-(3-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
CID 7904813

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate (CID 7904671) is (5-acetyl-2-methoxyphenyl)methyl (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate is COc1ccc(C(C)=O)cc1COC(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is WYPSFMWBPYXLIO-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-13(2)11-24-21(22)18(14(3)23-24)7-9-20(26)28-12-17-10-16(15(4)25)6-8-19(17)27-5/h6-10,13H,11-12H2,1-5H3/b9-7+.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate?
(5-acetyl-2-methoxyphenyl)methyl (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 404.89 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 7904671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).