[3-[(E)-[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C19H14ClN5O5 — CID 19660229

IUPAC[3-[(E)-[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N/N=C/c1cccc(OC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C19H14ClN5O5/c20-17-7-2-1-6-16(17)19(27)30-15-5-3-4-13(8-15)9-21-23-18(26)12-24-11-14(10-22-24)25(28)29/h1-11H,12H2,(H,23,26)/b21-9+
InChIKeyQYDZMKGNBGNGSN-ZVBGSRNCSA-N
MW427.80 g/mol
LogP2.81
Rot. Bonds7

About [3-[(E)-[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

[3-[(E)-[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 19660229) has the molecular formula C19H14ClN5O5 and a molecular weight of 427.80 g/mol. Its IUPAC name is [3-[(E)-[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[3-[(E)-[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID19660229
Molecular FormulaC19H14ClN5O5
Molecular Weight427.80 g/mol
Exact Mass427.07
IUPAC Name[3-[(E)-[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N/N=C/c1cccc(OC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C19H14ClN5O5/c20-17-7-2-1-6-16(17)19(27)30-15-5-3-4-13(8-15)9-21-23-18(26)12-24-11-14(10-22-24)25(28)29/h1-11H,12H2,(H,23,26)/b21-9+
InChIKeyQYDZMKGNBGNGSN-ZVBGSRNCSA-N
XLogP2.81
TPSA128.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.80
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

N-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 3572062
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 19660269
N-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 4087721
[3-[(Z)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 6143334
[3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 45054768
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 135688321
N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 5098169
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3732474
[3-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3520322
[3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6069123
[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1246148
N-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 19659756

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [3-[(E)-[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 19660229) is [3-[(E)-[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [3-[(E)-[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [3-[(E)-[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is O=C(Cn1cc([N+](=O)[O-])cn1)N/N=C/c1cccc(OC(=O)c2ccccc2Cl)c1.
What is the InChIKey of [3-[(E)-[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is QYDZMKGNBGNGSN-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H14ClN5O5/c20-17-7-2-1-6-16(17)19(27)30-15-5-3-4-13(8-15)9-21-23-18(26)12-24-11-14(10-22-24)25(28)29/h1-11H,12H2,(H,23,26)/b21-9+.
What are the key properties of [3-[(E)-[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[3-[(E)-[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 427.80 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 19660229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).