N'-(3,4-dimethoxy-5-nitrobenzoyl)-2-(trifluoromethyl)pyridine-3-carbohydrazide

C16H13F3N4O6 — CID 67037177

IUPACN'-(3,4-dimethoxy-5-nitrobenzoyl)-2-(trifluoromethyl)pyridine-3-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2cccnc2C(F)(F)F)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C16H13F3N4O6/c1-28-11-7-8(6-10(23(26)27)12(11)29-2)14(24)21-22-15(25)9-4-3-5-20-13(9)16(17,18)19/h3-7H,1-2H3,(H,21,24)(H,22,25)
InChIKeyKYHYYRZPPAHKGZ-UHFFFAOYSA-N
MW414.30 g/mol
LogP2.10
Rot. Bonds5

About N'-(3,4-dimethoxy-5-nitrobenzoyl)-2-(trifluoromethyl)pyridine-3-carbohydrazide

N'-(3,4-dimethoxy-5-nitrobenzoyl)-2-(trifluoromethyl)pyridine-3-carbohydrazide (PubChem CID 67037177) has the molecular formula C16H13F3N4O6 and a molecular weight of 414.30 g/mol. Its IUPAC name is N'-(3,4-dimethoxy-5-nitrobenzoyl)-2-(trifluoromethyl)pyridine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(3,4-dimethoxy-5-nitrobenzoyl)-2-(trifluoromethyl)pyridine-3-carbohydrazide
PubChem CID67037177
Molecular FormulaC16H13F3N4O6
Molecular Weight414.30 g/mol
Exact Mass414.08
IUPAC NameN'-(3,4-dimethoxy-5-nitrobenzoyl)-2-(trifluoromethyl)pyridine-3-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2cccnc2C(F)(F)F)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C16H13F3N4O6/c1-28-11-7-8(6-10(23(26)27)12(11)29-2)14(24)21-22-15(25)9-4-3-5-20-13(9)16(17,18)19/h3-7H,1-2H3,(H,21,24)(H,22,25)
InChIKeyKYHYYRZPPAHKGZ-UHFFFAOYSA-N
XLogP2.10
TPSA132.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 52.10
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-(3,4-dimethoxy-5-nitrophenyl)-4-[2-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine
CID 68705291
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065
3,4-dimethoxy-N'-(2-nitrobenzoyl)benzohydrazide
CID 3120163
methyl 2-(trifluoromethyl)pyridine-3-carboxylate;dihydrochloride
CID 141197629
3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate
CID 21459038
(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone
CID 158356325
4-ethoxy-3-methoxy-N'-(2-nitrobenzoyl)benzohydrazide
CID 25441159
3,4,5-trimethoxy-N'-[2-(2-nitrophenyl)sulfanylacetyl]benzohydrazide
CID 4095429
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
ethane;(2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11024465
N-[(R)-cyano-(2-methoxyphenyl)methyl]-2-(trifluoromethyl)pyridine-3-carboxamide
CID 99793440
(3-amino-4,5-dimethoxyphenyl)-(2-fluorophenyl)methanone;(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone
CID 159731830

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dimethoxy-5-nitrobenzoyl)-2-(trifluoromethyl)pyridine-3-carbohydrazide?
The IUPAC name of N'-(3,4-dimethoxy-5-nitrobenzoyl)-2-(trifluoromethyl)pyridine-3-carbohydrazide (CID 67037177) is N'-(3,4-dimethoxy-5-nitrobenzoyl)-2-(trifluoromethyl)pyridine-3-carbohydrazide.
What is the SMILES notation for N'-(3,4-dimethoxy-5-nitrobenzoyl)-2-(trifluoromethyl)pyridine-3-carbohydrazide?
The canonical SMILES for N'-(3,4-dimethoxy-5-nitrobenzoyl)-2-(trifluoromethyl)pyridine-3-carbohydrazide is COc1cc(C(=O)NNC(=O)c2cccnc2C(F)(F)F)cc([N+](=O)[O-])c1OC.
What is the InChIKey of N'-(3,4-dimethoxy-5-nitrobenzoyl)-2-(trifluoromethyl)pyridine-3-carbohydrazide?
The InChIKey is KYHYYRZPPAHKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O6/c1-28-11-7-8(6-10(23(26)27)12(11)29-2)14(24)21-22-15(25)9-4-3-5-20-13(9)16(17,18)19/h3-7H,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N'-(3,4-dimethoxy-5-nitrobenzoyl)-2-(trifluoromethyl)pyridine-3-carbohydrazide?
N'-(3,4-dimethoxy-5-nitrobenzoyl)-2-(trifluoromethyl)pyridine-3-carbohydrazide has a molecular weight of 414.30 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dimethoxy-5-nitrobenzoyl)-2-(trifluoromethyl)pyridine-3-carbohydrazide is sourced from PubChem (CID 67037177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).