3-(4-fluorophenyl)-N'-[4-(methylamino)-3-nitrobenzoyl]imidazole-4-carbohydrazide

C18H15FN6O4 — CID 9418546

IUPAC3-(4-fluorophenyl)-N'-[4-(methylamino)-3-nitrobenzoyl]imidazole-4-carbohydrazide
SMILESCNc1ccc(C(=O)NNC(=O)c2cncn2-c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15FN6O4/c1-20-14-7-2-11(8-15(14)25(28)29)17(26)22-23-18(27)16-9-21-10-24(16)13-5-3-12(19)4-6-13/h2-10,20H,1H3,(H,22,26)(H,23,27)
InChIKeyFEKSUSTXFMQHGH-UHFFFAOYSA-N
MW398.35 g/mol
LogP2.04
Rot. Bonds5

About 3-(4-fluorophenyl)-N'-[4-(methylamino)-3-nitrobenzoyl]imidazole-4-carbohydrazide

3-(4-fluorophenyl)-N'-[4-(methylamino)-3-nitrobenzoyl]imidazole-4-carbohydrazide (PubChem CID 9418546) has the molecular formula C18H15FN6O4 and a molecular weight of 398.35 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N'-[4-(methylamino)-3-nitrobenzoyl]imidazole-4-carbohydrazide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N'-[4-(methylamino)-3-nitrobenzoyl]imidazole-4-carbohydrazide
PubChem CID9418546
Molecular FormulaC18H15FN6O4
Molecular Weight398.35 g/mol
Exact Mass398.11
IUPAC Name3-(4-fluorophenyl)-N'-[4-(methylamino)-3-nitrobenzoyl]imidazole-4-carbohydrazide
SMILESCNc1ccc(C(=O)NNC(=O)c2cncn2-c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15FN6O4/c1-20-14-7-2-11(8-15(14)25(28)29)17(26)22-23-18(27)16-9-21-10-24(16)13-5-3-12(19)4-6-13/h2-10,20H,1H3,(H,22,26)(H,23,27)
InChIKeyFEKSUSTXFMQHGH-UHFFFAOYSA-N
XLogP2.04
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 52.04
H-Bond Donors ≤ 53
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

N'-(4-chloro-2-nitrobenzoyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide
CID 9418559
3-(4-fluorophenyl)-N'-[4-(methylsulfonylmethyl)benzoyl]imidazole-4-carbohydrazide
CID 9418541
N'-(4-chlorobenzoyl)-4-(methylamino)-3-nitrobenzohydrazide
CID 9431711
N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
CID 7406793
ethyl N-[[3-(4-fluorophenyl)imidazole-4-carbonyl]amino]carbamate
CID 43002854
4-(methylamino)-N'-(2-methylbenzoyl)-3-nitrobenzohydrazide
CID 9150351
(2R)-N'-[3-(4-fluorophenyl)imidazole-4-carbonyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide
CID 26311422
4-fluoro-N-[1-[4-(methylamino)-3-nitrobenzoyl]piperidin-4-yl]benzamide
CID 32507530
5-fluoro-N'-[3-(4-fluorophenyl)imidazole-4-carbonyl]-1H-indole-2-carbohydrazide
CID 39983929
4-(methylamino)-N'-[2-(2-methylphenoxy)acetyl]-3-nitrobenzohydrazide
CID 9157370
2,5-dimethyl-N'-[4-(methylamino)-3-nitrobenzoyl]furan-3-carbohydrazide
CID 9156552
N'-[2-(2,5-difluorophenyl)sulfanylacetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide
CID 9158171

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N'-[4-(methylamino)-3-nitrobenzoyl]imidazole-4-carbohydrazide?
The IUPAC name of 3-(4-fluorophenyl)-N'-[4-(methylamino)-3-nitrobenzoyl]imidazole-4-carbohydrazide (CID 9418546) is 3-(4-fluorophenyl)-N'-[4-(methylamino)-3-nitrobenzoyl]imidazole-4-carbohydrazide.
What is the SMILES notation for 3-(4-fluorophenyl)-N'-[4-(methylamino)-3-nitrobenzoyl]imidazole-4-carbohydrazide?
The canonical SMILES for 3-(4-fluorophenyl)-N'-[4-(methylamino)-3-nitrobenzoyl]imidazole-4-carbohydrazide is CNc1ccc(C(=O)NNC(=O)c2cncn2-c2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-fluorophenyl)-N'-[4-(methylamino)-3-nitrobenzoyl]imidazole-4-carbohydrazide?
The InChIKey is FEKSUSTXFMQHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O4/c1-20-14-7-2-11(8-15(14)25(28)29)17(26)22-23-18(27)16-9-21-10-24(16)13-5-3-12(19)4-6-13/h2-10,20H,1H3,(H,22,26)(H,23,27).
What are the key properties of 3-(4-fluorophenyl)-N'-[4-(methylamino)-3-nitrobenzoyl]imidazole-4-carbohydrazide?
3-(4-fluorophenyl)-N'-[4-(methylamino)-3-nitrobenzoyl]imidazole-4-carbohydrazide has a molecular weight of 398.35 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N'-[4-(methylamino)-3-nitrobenzoyl]imidazole-4-carbohydrazide is sourced from PubChem (CID 9418546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).