2-(4-chlorophenyl)-N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]quinoline-4-carbohydrazide

C23H19ClN6O4 — CID 24540302

IUPAC2-(4-chlorophenyl)-N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]quinoline-4-carbohydrazide
SMILESCc1nn(CC(=O)NNC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H19ClN6O4/c1-13-22(30(33)34)14(2)29(28-13)12-21(31)26-27-23(32)18-11-20(15-7-9-16(24)10-8-15)25-19-6-4-3-5-17(18)19/h3-11H,12H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyLJMLNKOOADRJLR-UHFFFAOYSA-N
MW478.90 g/mol
LogP3.74
Rot. Bonds5

About 2-(4-chlorophenyl)-N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]quinoline-4-carbohydrazide

2-(4-chlorophenyl)-N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]quinoline-4-carbohydrazide (PubChem CID 24540302) has the molecular formula C23H19ClN6O4 and a molecular weight of 478.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]quinoline-4-carbohydrazide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]quinoline-4-carbohydrazide
PubChem CID24540302
Molecular FormulaC23H19ClN6O4
Molecular Weight478.90 g/mol
Exact Mass478.12
IUPAC Name2-(4-chlorophenyl)-N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]quinoline-4-carbohydrazide
SMILESCc1nn(CC(=O)NNC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H19ClN6O4/c1-13-22(30(33)34)14(2)29(28-13)12-21(31)26-27-23(32)18-11-20(15-7-9-16(24)10-8-15)25-19-6-4-3-5-17(18)19/h3-11H,12H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyLJMLNKOOADRJLR-UHFFFAOYSA-N
XLogP3.74
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.90
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-(2,5-dimethylpyrazol-3-yl)quinoline-4-carboxamide
CID 52548004
2-(4-chlorophenyl)-N-[2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 5115230
3-[[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]carbamoyl]-4-methylbenzenesulfonamide
CID 24540352
2-(4-methylphenyl)-N'-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]quinoline-4-carbohydrazide
CID 55333625
1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea
CID 7940652
2-(4-chlorophenyl)-N'-(2-methylcyclopropanecarbonyl)quinoline-4-carbohydrazide
CID 24540320
N-[1-[2-[2-(4-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-1-oxopropan-2-yl]acetamide
CID 24644519
2-(4-chlorophenyl)-N'-(3,4,5-trimethoxybenzoyl)quinoline-4-carbohydrazide
CID 24540316
N'-(4-nitrobenzoyl)-2-phenylquinoline-4-carbohydrazide
CID 3126530
N-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277807
N-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 7914734
2-(4-chlorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]quinoline-4-carboxamide
CID 9299791

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]quinoline-4-carbohydrazide?
The IUPAC name of 2-(4-chlorophenyl)-N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]quinoline-4-carbohydrazide (CID 24540302) is 2-(4-chlorophenyl)-N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]quinoline-4-carbohydrazide.
What is the SMILES notation for 2-(4-chlorophenyl)-N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]quinoline-4-carbohydrazide?
The canonical SMILES for 2-(4-chlorophenyl)-N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]quinoline-4-carbohydrazide is Cc1nn(CC(=O)NNC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(4-chlorophenyl)-N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]quinoline-4-carbohydrazide?
The InChIKey is LJMLNKOOADRJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O4/c1-13-22(30(33)34)14(2)29(28-13)12-21(31)26-27-23(32)18-11-20(15-7-9-16(24)10-8-15)25-19-6-4-3-5-17(18)19/h3-11H,12H2,1-2H3,(H,26,31)(H,27,32).
What are the key properties of 2-(4-chlorophenyl)-N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]quinoline-4-carbohydrazide?
2-(4-chlorophenyl)-N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]quinoline-4-carbohydrazide has a molecular weight of 478.90 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]quinoline-4-carbohydrazide is sourced from PubChem (CID 24540302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).