ethyl 5-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-1H-pyrazole-4-carboxylate

C19H19N3O7 — CID 70434982

IUPACethyl 5-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=O)C=Cc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C19H19N3O7/c1-4-27-19(26)14-10-20-22-18(14)21-17(25)8-6-13-5-7-15(28-11(2)23)16(9-13)29-12(3)24/h5-10H,4H2,1-3H3,(H2,20,21,22,25)
InChIKeyRTTVFKPYBZBKNS-UHFFFAOYSA-N
MW401.38 g/mol
LogP2.09
Rot. Bonds7

About ethyl 5-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-1H-pyrazole-4-carboxylate

ethyl 5-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-1H-pyrazole-4-carboxylate (PubChem CID 70434982) has the molecular formula C19H19N3O7 and a molecular weight of 401.38 g/mol. Its IUPAC name is ethyl 5-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-1H-pyrazole-4-carboxylate
PubChem CID70434982
Molecular FormulaC19H19N3O7
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Nameethyl 5-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=O)C=Cc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C19H19N3O7/c1-4-27-19(26)14-10-20-22-18(14)21-17(25)8-6-13-5-7-15(28-11(2)23)16(9-13)29-12(3)24/h5-10H,4H2,1-3H3,(H2,20,21,22,25)
InChIKeyRTTVFKPYBZBKNS-UHFFFAOYSA-N
XLogP2.09
TPSA136.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-acetyl-2-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate
CID 108763594
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
ethyl 5-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108765277
(E)-N-(4-ethyl-1H-pyrazol-5-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 115968541
[2-acetyloxy-4-[3-oxo-3-[2,3,4,5,6-pentakis(fluorosulfanyl)anilino]prop-1-enyl]phenyl] acetate
CID 122482995
ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate
CID 19227052
ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
CID 139840019
(E)-3-(3-methylphenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
CID 112691304
[2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate
CID 129252363
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1022746
ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 9228215
ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
CID 2373035

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-1H-pyrazole-4-carboxylate (CID 70434982) is ethyl 5-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1NC(=O)C=Cc1ccc(OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of ethyl 5-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-1H-pyrazole-4-carboxylate?
The InChIKey is RTTVFKPYBZBKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7/c1-4-27-19(26)14-10-20-22-18(14)21-17(25)8-6-13-5-7-15(28-11(2)23)16(9-13)29-12(3)24/h5-10H,4H2,1-3H3,(H2,20,21,22,25).
What are the key properties of ethyl 5-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-1H-pyrazole-4-carboxylate?
ethyl 5-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-1H-pyrazole-4-carboxylate has a molecular weight of 401.38 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 70434982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).