methyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate

C16H18N4O4 — CID 1405159

IUPACmethyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNC(=O)CCc2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C16H18N4O4/c1-10-13(15(22)20-18-10)7-8-14(21)19-17-9-11-3-5-12(6-4-11)16(23)24-2/h3-6,9H,7-8H2,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeySTZNLEZJISDMNC-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.88
Rot. Bonds6

About methyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate

methyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate (PubChem CID 1405159) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate
PubChem CID1405159
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Namemethyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNC(=O)CCc2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C16H18N4O4/c1-10-13(15(22)20-18-10)7-8-14(21)19-17-9-11-3-5-12(6-4-11)16(23)24-2/h3-6,9H,7-8H2,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeySTZNLEZJISDMNC-UHFFFAOYSA-N
XLogP0.88
TPSA116.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
CID 6864719
2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 6069999
methyl 4-[(Z)-[[4-(4-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate
CID 6300359
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
CID 6872325
N-[(E)-furan-2-ylmethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
CID 6897558
3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 7064167
methyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate
CID 98298248
methyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate
CID 4599912
N-[(E)-(4-chlorophenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
CID 110526446
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
CID 91897432
methyl 4-[[[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]hydrazinylidene]methyl]benzoate
CID 762041
2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6884838

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate (CID 1405159) is methyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate is COC(=O)c1ccc(C=NNC(=O)CCc2c(C)[nH][nH]c2=O)cc1.
What is the InChIKey of methyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate?
The InChIKey is STZNLEZJISDMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-10-13(15(22)20-18-10)7-8-14(21)19-17-9-11-3-5-12(6-4-11)16(23)24-2/h3-6,9H,7-8H2,1-2H3,(H,19,21)(H2,18,20,22).
What are the key properties of methyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate?
methyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate has a molecular weight of 330.34 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate is sourced from PubChem (CID 1405159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).