N'-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide

C25H21FN6O2 — CID 55474327

IUPACN'-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
SMILESO=C(NNC(=O)C1CC1c1ccc(F)cc1)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H21FN6O2/c26-20-12-10-17(11-13-20)21-14-22(21)25(34)29-28-24(33)19-8-6-16(7-9-19)15-32-30-23(27-31-32)18-4-2-1-3-5-18/h1-13,21-22H,14-15H2,(H,28,33)(H,29,34)
InChIKeyJCSXBEDHUBKPDT-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.09
Rot. Bonds6

About N'-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide

N'-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide (PubChem CID 55474327) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is N'-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
PubChem CID55474327
Molecular FormulaC25H21FN6O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC NameN'-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
SMILESO=C(NNC(=O)C1CC1c1ccc(F)cc1)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H21FN6O2/c26-20-12-10-17(11-13-20)21-14-22(21)25(34)29-28-24(33)19-8-6-16(7-9-19)15-32-30-23(27-31-32)18-4-2-1-3-5-18/h1-13,21-22H,14-15H2,(H,28,33)(H,29,34)
InChIKeyJCSXBEDHUBKPDT-UHFFFAOYSA-N
XLogP3.09
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide?
The IUPAC name of N'-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide (CID 55474327) is N'-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide.
What is the SMILES notation for N'-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide?
The canonical SMILES for N'-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide is O=C(NNC(=O)C1CC1c1ccc(F)cc1)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1.
What is the InChIKey of N'-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide?
The InChIKey is JCSXBEDHUBKPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2/c26-20-12-10-17(11-13-20)21-14-22(21)25(34)29-28-24(33)19-8-6-16(7-9-19)15-32-30-23(27-31-32)18-4-2-1-3-5-18/h1-13,21-22H,14-15H2,(H,28,33)(H,29,34).
What are the key properties of N'-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide?
N'-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide has a molecular weight of 456.48 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide is sourced from PubChem (CID 55474327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).