2-[4-[3-chloro-6-(tetrazol-1-yl)cyclohexa-1,3-dien-1-yl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(4-fluorophenyl)propanehydrazide

C21H21ClFN7O2 — CID 123248027

IUPAC2-[4-[3-chloro-6-(tetrazol-1-yl)cyclohexa-1,3-dien-1-yl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(4-fluorophenyl)propanehydrazide
SMILESNNC(=O)C(Cc1ccc(F)cc1)N1CCC(C2=CC(Cl)=CCC2n2cnnn2)=CC1=O
InChIInChI=1S/C21H21ClFN7O2/c22-15-3-6-18(30-12-25-27-28-30)17(11-15)14-7-8-29(20(31)10-14)19(21(32)26-24)9-13-1-4-16(23)5-2-13/h1-5,10-12,18-19H,6-9,24H2,(H,26,32)
InChIKeyHOFUJZLXUGYACR-UHFFFAOYSA-N
MW457.90 g/mol
LogP1.57
Rot. Bonds6

About 2-[4-[3-chloro-6-(tetrazol-1-yl)cyclohexa-1,3-dien-1-yl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(4-fluorophenyl)propanehydrazide

2-[4-[3-chloro-6-(tetrazol-1-yl)cyclohexa-1,3-dien-1-yl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(4-fluorophenyl)propanehydrazide (PubChem CID 123248027) has the molecular formula C21H21ClFN7O2 and a molecular weight of 457.90 g/mol. Its IUPAC name is 2-[4-[3-chloro-6-(tetrazol-1-yl)cyclohexa-1,3-dien-1-yl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(4-fluorophenyl)propanehydrazide.

Molecular Properties

Compound Name2-[4-[3-chloro-6-(tetrazol-1-yl)cyclohexa-1,3-dien-1-yl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(4-fluorophenyl)propanehydrazide
PubChem CID123248027
Molecular FormulaC21H21ClFN7O2
Molecular Weight457.90 g/mol
Exact Mass457.14
IUPAC Name2-[4-[3-chloro-6-(tetrazol-1-yl)cyclohexa-1,3-dien-1-yl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(4-fluorophenyl)propanehydrazide
SMILESNNC(=O)C(Cc1ccc(F)cc1)N1CCC(C2=CC(Cl)=CCC2n2cnnn2)=CC1=O
InChIInChI=1S/C21H21ClFN7O2/c22-15-3-6-18(30-12-25-27-28-30)17(11-15)14-7-8-29(20(31)10-14)19(21(32)26-24)9-13-1-4-16(23)5-2-13/h1-5,10-12,18-19H,6-9,24H2,(H,26,32)
InChIKeyHOFUJZLXUGYACR-UHFFFAOYSA-N
XLogP1.57
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.90
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-6-(tetrazol-1-yl)cyclohexa-1,3-dien-1-yl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(4-fluorophenyl)propanehydrazide?
The IUPAC name of 2-[4-[3-chloro-6-(tetrazol-1-yl)cyclohexa-1,3-dien-1-yl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(4-fluorophenyl)propanehydrazide (CID 123248027) is 2-[4-[3-chloro-6-(tetrazol-1-yl)cyclohexa-1,3-dien-1-yl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(4-fluorophenyl)propanehydrazide.
What is the SMILES notation for 2-[4-[3-chloro-6-(tetrazol-1-yl)cyclohexa-1,3-dien-1-yl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(4-fluorophenyl)propanehydrazide?
The canonical SMILES for 2-[4-[3-chloro-6-(tetrazol-1-yl)cyclohexa-1,3-dien-1-yl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(4-fluorophenyl)propanehydrazide is NNC(=O)C(Cc1ccc(F)cc1)N1CCC(C2=CC(Cl)=CCC2n2cnnn2)=CC1=O.
What is the InChIKey of 2-[4-[3-chloro-6-(tetrazol-1-yl)cyclohexa-1,3-dien-1-yl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(4-fluorophenyl)propanehydrazide?
The InChIKey is HOFUJZLXUGYACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN7O2/c22-15-3-6-18(30-12-25-27-28-30)17(11-15)14-7-8-29(20(31)10-14)19(21(32)26-24)9-13-1-4-16(23)5-2-13/h1-5,10-12,18-19H,6-9,24H2,(H,26,32).
What are the key properties of 2-[4-[3-chloro-6-(tetrazol-1-yl)cyclohexa-1,3-dien-1-yl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(4-fluorophenyl)propanehydrazide?
2-[4-[3-chloro-6-(tetrazol-1-yl)cyclohexa-1,3-dien-1-yl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(4-fluorophenyl)propanehydrazide has a molecular weight of 457.90 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-6-(tetrazol-1-yl)cyclohexa-1,3-dien-1-yl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(4-fluorophenyl)propanehydrazide is sourced from PubChem (CID 123248027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).