ethyl (E)-3-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate

C17H19N3O4 — CID 19508916

IUPACethyl (E)-3-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1cc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C17H19N3O4/c1-4-24-16(21)9-11(2)18-17(22)15-10-14(19-20-15)12-5-7-13(23-3)8-6-12/h5-10H,4H2,1-3H3,(H,18,22)(H,19,20)/b11-9+
InChIKeyZEVMCKZJRAJTTA-PKNBQFBNSA-N
MW329.36 g/mol
LogP2.28
Rot. Bonds6

About ethyl (E)-3-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate

ethyl (E)-3-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate (PubChem CID 19508916) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is ethyl (E)-3-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate
PubChem CID19508916
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Nameethyl (E)-3-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1cc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C17H19N3O4/c1-4-24-16(21)9-11(2)18-17(22)15-10-14(19-20-15)12-5-7-13(23-3)8-6-12/h5-10H,4H2,1-3H3,(H,18,22)(H,19,20)/b11-9+
InChIKeyZEVMCKZJRAJTTA-PKNBQFBNSA-N
XLogP2.28
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19508966
ethyl (Z)-3-(4-methoxyanilino)but-2-enoate
CID 5394780
N-(3-hydroxypropyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71569743
3-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
CID 70732817
3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 20918235
N'-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-5-methyl-1H-pyrazole-3-carbohydrazide
CID 78901393
N-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19508699
3-(4-fluorophenyl)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 6382712
ethyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 75357938
methyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 2042513
3-(4-methoxyphenyl)-N-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 19508725
4-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
CID 72910598

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate (CID 19508916) is ethyl (E)-3-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)c1cc(-c2ccc(OC)cc2)n[nH]1.
What is the InChIKey of ethyl (E)-3-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate?
The InChIKey is ZEVMCKZJRAJTTA-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-4-24-16(21)9-11(2)18-17(22)15-10-14(19-20-15)12-5-7-13(23-3)8-6-12/h5-10H,4H2,1-3H3,(H,18,22)(H,19,20)/b11-9+.
What are the key properties of ethyl (E)-3-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate?
ethyl (E)-3-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate has a molecular weight of 329.36 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 19508916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).