ethyl 5-methyl-3-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate

C17H22N4O5 — CID 2731845

IUPACethyl 5-methyl-3-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NN=Cc2cc(OC)c(OC)c(OC)c2)n[nH]c1C
InChIInChI=1S/C17H22N4O5/c1-6-26-17(22)14-10(2)19-21-16(14)20-18-9-11-7-12(23-3)15(25-5)13(8-11)24-4/h7-9H,6H2,1-5H3,(H2,19,20,21)
InChIKeyKRWVRGBWFIJLQM-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.37
Rot. Bonds8

About ethyl 5-methyl-3-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate

ethyl 5-methyl-3-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate (PubChem CID 2731845) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl 5-methyl-3-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate
PubChem CID2731845
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Nameethyl 5-methyl-3-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NN=Cc2cc(OC)c(OC)c(OC)c2)n[nH]c1C
InChIInChI=1S/C17H22N4O5/c1-6-26-17(22)14-10(2)19-21-16(14)20-18-9-11-7-12(23-3)15(25-5)13(8-11)24-4/h7-9H,6H2,1-5H3,(H2,19,20,21)
InChIKeyKRWVRGBWFIJLQM-UHFFFAOYSA-N
XLogP2.37
TPSA107.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate
CID 2729923
ethyl 3-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate
CID 2731867
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]hexanediamide
CID 6152520
1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
CID 92856854
N,N'-bis[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]heptanediamide
CID 6113773
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]nonanediamide
CID 98542039
5-propan-2-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 761807
ethyl 2,4-dimethyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-pyrrole-3-carboxylate
CID 9447194
4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6258839
ethyl 5-[[(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2134054
4-methyl-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135512705
5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1351155

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-3-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate (CID 2731845) is ethyl 5-methyl-3-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(NN=Cc2cc(OC)c(OC)c(OC)c2)n[nH]c1C.
What is the InChIKey of ethyl 5-methyl-3-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate?
The InChIKey is KRWVRGBWFIJLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-6-26-17(22)14-10(2)19-21-16(14)20-18-9-11-7-12(23-3)15(25-5)13(8-11)24-4/h7-9H,6H2,1-5H3,(H2,19,20,21).
What are the key properties of ethyl 5-methyl-3-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate?
ethyl 5-methyl-3-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 2731845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).