ethyl 4-[5-[(Z)-[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate

C22H24N4O4 — CID 6278420

IUPACethyl 4-[5-[(Z)-[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)c3cc(C(C)(C)C)[nH]n3)o2)cc1
InChIInChI=1S/C22H24N4O4/c1-5-29-21(28)15-8-6-14(7-9-15)18-11-10-16(30-18)13-23-26-20(27)17-12-19(25-24-17)22(2,3)4/h6-13H,5H2,1-4H3,(H,24,25)(H,26,27)/b23-13-
InChIKeyRVWTVIZRYDHJJP-QRVIBDJDSA-N
MW408.46 g/mol
LogP3.91
Rot. Bonds6

About ethyl 4-[5-[(Z)-[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[(Z)-[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 6278420) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID6278420
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Nameethyl 4-[5-[(Z)-[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)c3cc(C(C)(C)C)[nH]n3)o2)cc1
InChIInChI=1S/C22H24N4O4/c1-5-29-21(28)15-8-6-14(7-9-15)18-11-10-16(30-18)13-23-26-20(27)17-12-19(25-24-17)22(2,3)4/h6-13H,5H2,1-4H3,(H,24,25)(H,26,27)/b23-13-
InChIKeyRVWTVIZRYDHJJP-QRVIBDJDSA-N
XLogP3.91
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-[(Z)-[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

5-tert-butyl-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 5499090
5-tert-butyl-N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 1270564
ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
N-[(Z)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 40713922
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
ethyl 4-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 4554513
ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 9179490
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
ethyl 4-[5-[(Z)-[[2-(2,5-dimethylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126370415
ethyl 4-[5-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3275052
N-[[5-(3,5-dichlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 71951607
ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 44615970

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(Z)-[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate (CID 6278420) is ethyl 4-[5-[(Z)-[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(Z)-[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)c3cc(C(C)(C)C)[nH]n3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(Z)-[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is RVWTVIZRYDHJJP-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-5-29-21(28)15-8-6-14(7-9-15)18-11-10-16(30-18)13-23-26-20(27)17-12-19(25-24-17)22(2,3)4/h6-13H,5H2,1-4H3,(H,24,25)(H,26,27)/b23-13-.
What are the key properties of ethyl 4-[5-[(Z)-[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(Z)-[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 408.46 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(Z)-[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 6278420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).