ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylate

C19H23N3O4 — CID 70911574

IUPACethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)/C=C/N(C)C)nn1Cc1cccc(OC)c1
InChIInChI=1S/C19H23N3O4/c1-5-26-19(24)17-12-16(18(23)9-10-21(2)3)20-22(17)13-14-7-6-8-15(11-14)25-4/h6-12H,5,13H2,1-4H3/b10-9+
InChIKeyDVYRBXAIDBMSKF-MDZDMXLPSA-N
MW357.41 g/mol
LogP2.37
Rot. Bonds8

About ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylate

ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylate (PubChem CID 70911574) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylate
PubChem CID70911574
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Nameethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)/C=C/N(C)C)nn1Cc1cccc(OC)c1
InChIInChI=1S/C19H23N3O4/c1-5-26-19(24)17-12-16(18(23)9-10-21(2)3)20-22(17)13-14-7-6-8-15(11-14)25-4/h6-12H,5,13H2,1-4H3/b10-9+
InChIKeyDVYRBXAIDBMSKF-MDZDMXLPSA-N
XLogP2.37
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(3-methoxyphenyl)methyl]tetrazole-5-carboxylate
CID 79317603
ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate
CID 103109114
1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295044
ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 83232650
ethyl N-[(3-methoxyphenyl)methyl]-N-methylcarbamate
CID 60636271
ethyl 7-(dimethylaminomethylidene)-1-[(3-methoxyphenyl)methyl]-8-oxo-5,6-dihydro-4H-cyclohepta[b]pyrrole-2-carboxylate
CID 122705203
3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid
CID 3695957
diethyl 1-[[2-(methoxymethyl)phenyl]methyl]pyrazole-3,5-dicarboxylate
CID 167760051
methyl 1-[(3-methoxyphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113632
ethyl 1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylate
CID 68856722
ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182741
5-[(E)-3-(dimethylamino)prop-2-enoyl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 59777072

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylate (CID 70911574) is ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)/C=C/N(C)C)nn1Cc1cccc(OC)c1.
What is the InChIKey of ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylate?
The InChIKey is DVYRBXAIDBMSKF-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-5-26-19(24)17-12-16(18(23)9-10-21(2)3)20-22(17)13-14-7-6-8-15(11-14)25-4/h6-12H,5,13H2,1-4H3/b10-9+.
What are the key properties of ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylate?
ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylate is sourced from PubChem (CID 70911574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).