[2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C21H19ClN4O4 — CID 1128804

IUPAC[2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCCOc1cc(C=NNC(=O)c2cc(C)[nH]n2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C21H19ClN4O4/c1-3-29-19-11-14(12-23-26-20(27)17-10-13(2)24-25-17)8-9-18(19)30-21(28)15-6-4-5-7-16(15)22/h4-12H,3H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyGLJZCBAPKVJNQD-UHFFFAOYSA-N
MW426.86 g/mol
LogP3.75
Rot. Bonds7

About [2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

[2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 1128804) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is [2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID1128804
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name[2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCCOc1cc(C=NNC(=O)c2cc(C)[nH]n2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C21H19ClN4O4/c1-3-29-19-11-14(12-23-26-20(27)17-10-13(2)24-25-17)8-9-18(19)30-21(28)15-6-4-5-7-16(15)22/h4-12H,3H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyGLJZCBAPKVJNQD-UHFFFAOYSA-N
XLogP3.75
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.75
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-ethoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5445776
[2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 11837865
[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 5170309
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]benzamide
CID 110509238
[2-methoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6154171
[4-[(Z)-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 6302856
[2-ethoxy-4-[(E)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 51060422
[4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4990186
[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-propoxybenzoate
CID 3725894
[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 126003202
[4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 5009388
[4-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 6109352

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 1128804) is [2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is CCOc1cc(C=NNC(=O)c2cc(C)[nH]n2)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is GLJZCBAPKVJNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c1-3-29-19-11-14(12-23-26-20(27)17-10-13(2)24-25-17)8-9-18(19)30-21(28)15-6-4-5-7-16(15)22/h4-12H,3H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of [2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 426.86 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 1128804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).