[2-[(E)-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C19H14ClN5O5 — CID 6874154

IUPAC[2-[(E)-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCn1ncc(Cl)c1C(=O)N/N=C/c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14ClN5O5/c1-24-17(15(20)11-22-24)18(26)23-21-10-13-4-2-3-5-16(13)30-19(27)12-6-8-14(9-7-12)25(28)29/h2-11H,1H3,(H,23,26)/b21-10+
InChIKeyNWODRFLMMSEKCU-UFFVCSGVSA-N
MW427.80 g/mol
LogP2.96
Rot. Bonds6

About [2-[(E)-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[2-[(E)-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 6874154) has the molecular formula C19H14ClN5O5 and a molecular weight of 427.80 g/mol. Its IUPAC name is [2-[(E)-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[(E)-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID6874154
Molecular FormulaC19H14ClN5O5
Molecular Weight427.80 g/mol
Exact Mass427.07
IUPAC Name[2-[(E)-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCn1ncc(Cl)c1C(=O)N/N=C/c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14ClN5O5/c1-24-17(15(20)11-22-24)18(26)23-21-10-13-4-2-3-5-16(13)30-19(27)12-6-8-14(9-7-12)25(28)29/h2-11H,1H3,(H,23,26)/b21-10+
InChIKeyNWODRFLMMSEKCU-UFFVCSGVSA-N
XLogP2.96
TPSA128.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.80
LogP ≤ 52.96
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

[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1100671
[2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231239
4-chloro-1-methyl-N-[(3-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
CID 831864
N-[(E)-(2-chlorophenyl)methylideneamino]-4-nitrobenzamide
CID 7290572
[2-[[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 5079254
4-chloro-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 135588694
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252
N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 6874457
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126228407
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231372
[2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 5457549
4-chloro-1-methyl-N-(4-nitrophenyl)pyrazole-5-carboxamide
CID 19475780

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [2-[(E)-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 6874154) is [2-[(E)-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[(E)-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-[(E)-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is Cn1ncc(Cl)c1C(=O)N/N=C/c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[(E)-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is NWODRFLMMSEKCU-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H14ClN5O5/c1-24-17(15(20)11-22-24)18(26)23-21-10-13-4-2-3-5-16(13)30-19(27)12-6-8-14(9-7-12)25(28)29/h2-11H,1H3,(H,23,26)/b21-10+.
What are the key properties of [2-[(E)-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[2-[(E)-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 427.80 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(4-chloro-1-methylpyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 6874154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).