1-(4-fluorophenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-4,5,6,7-tetrahydroindazole-3-carbohydrazide

C24H23FN6O2 — CID 43044595

IUPAC1-(4-fluorophenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-4,5,6,7-tetrahydroindazole-3-carbohydrazide
SMILESCn1c(CC(=O)NNC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)nc2ccccc21
InChIInChI=1S/C24H23FN6O2/c1-30-20-9-5-3-7-18(20)26-21(30)14-22(32)27-28-24(33)23-17-6-2-4-8-19(17)31(29-23)16-12-10-15(25)11-13-16/h3,5,7,9-13H,2,4,6,8,14H2,1H3,(H,27,32)(H,28,33)
InChIKeyIPLBVGPTIJWTND-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.78
Rot. Bonds4

About 1-(4-fluorophenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-4,5,6,7-tetrahydroindazole-3-carbohydrazide

1-(4-fluorophenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-4,5,6,7-tetrahydroindazole-3-carbohydrazide (PubChem CID 43044595) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-4,5,6,7-tetrahydroindazole-3-carbohydrazide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-4,5,6,7-tetrahydroindazole-3-carbohydrazide
PubChem CID43044595
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name1-(4-fluorophenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-4,5,6,7-tetrahydroindazole-3-carbohydrazide
SMILESCn1c(CC(=O)NNC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)nc2ccccc21
InChIInChI=1S/C24H23FN6O2/c1-30-20-9-5-3-7-18(20)26-21(30)14-22(32)27-28-24(33)23-17-6-2-4-8-19(17)31(29-23)16-12-10-15(25)11-13-16/h3,5,7,9-13H,2,4,6,8,14H2,1H3,(H,27,32)(H,28,33)
InChIKeyIPLBVGPTIJWTND-UHFFFAOYSA-N
XLogP2.78
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2-ethoxyphenoxy)acetyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide
CID 24605294
[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16625698
2,4-difluoro-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]benzohydrazide
CID 4787678
4-fluoro-N-[3-methyl-1-[2-[2-(1-methylbenzimidazol-2-yl)acetyl]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 4789697
1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 47017376
4-chloro-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]benzohydrazide
CID 3603733
N-tert-butyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 134036515
N'-[3-(dimethylamino)benzoyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide
CID 24616339
1-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 30544749
1-(4-fluorophenyl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24605170
1-(3,4-difluorophenyl)-N'-[2-(1H-indol-3-yl)acetyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 46490602
N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 18224743

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-4,5,6,7-tetrahydroindazole-3-carbohydrazide?
The IUPAC name of 1-(4-fluorophenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-4,5,6,7-tetrahydroindazole-3-carbohydrazide (CID 43044595) is 1-(4-fluorophenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-4,5,6,7-tetrahydroindazole-3-carbohydrazide.
What is the SMILES notation for 1-(4-fluorophenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-4,5,6,7-tetrahydroindazole-3-carbohydrazide?
The canonical SMILES for 1-(4-fluorophenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-4,5,6,7-tetrahydroindazole-3-carbohydrazide is Cn1c(CC(=O)NNC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)nc2ccccc21.
What is the InChIKey of 1-(4-fluorophenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-4,5,6,7-tetrahydroindazole-3-carbohydrazide?
The InChIKey is IPLBVGPTIJWTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-30-20-9-5-3-7-18(20)26-21(30)14-22(32)27-28-24(33)23-17-6-2-4-8-19(17)31(29-23)16-12-10-15(25)11-13-16/h3,5,7,9-13H,2,4,6,8,14H2,1H3,(H,27,32)(H,28,33).
What are the key properties of 1-(4-fluorophenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-4,5,6,7-tetrahydroindazole-3-carbohydrazide?
1-(4-fluorophenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-4,5,6,7-tetrahydroindazole-3-carbohydrazide has a molecular weight of 446.49 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-4,5,6,7-tetrahydroindazole-3-carbohydrazide is sourced from PubChem (CID 43044595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).