1-(4-fluorophenyl)-4-[5-(4-nitrophenyl)tetrazol-2-yl]butan-1-one

C17H14FN5O3 — CID 3859599

IUPAC1-(4-fluorophenyl)-4-[5-(4-nitrophenyl)tetrazol-2-yl]butan-1-one
SMILESO=C(CCCn1nnc(-c2ccc([N+](=O)[O-])cc2)n1)c1ccc(F)cc1
InChIInChI=1S/C17H14FN5O3/c18-14-7-3-12(4-8-14)16(24)2-1-11-22-20-17(19-21-22)13-5-9-15(10-6-13)23(25)26/h3-10H,1-2,11H2
InChIKeyGGSHKIRSTUPCDY-UHFFFAOYSA-N
MW355.33 g/mol
LogP3.05
Rot. Bonds7

About 1-(4-fluorophenyl)-4-[5-(4-nitrophenyl)tetrazol-2-yl]butan-1-one

1-(4-fluorophenyl)-4-[5-(4-nitrophenyl)tetrazol-2-yl]butan-1-one (PubChem CID 3859599) has the molecular formula C17H14FN5O3 and a molecular weight of 355.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[5-(4-nitrophenyl)tetrazol-2-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[5-(4-nitrophenyl)tetrazol-2-yl]butan-1-one
PubChem CID3859599
Molecular FormulaC17H14FN5O3
Molecular Weight355.33 g/mol
Exact Mass355.11
IUPAC Name1-(4-fluorophenyl)-4-[5-(4-nitrophenyl)tetrazol-2-yl]butan-1-one
SMILESO=C(CCCn1nnc(-c2ccc([N+](=O)[O-])cc2)n1)c1ccc(F)cc1
InChIInChI=1S/C17H14FN5O3/c18-14-7-3-12(4-8-14)16(24)2-1-11-22-20-17(19-21-22)13-5-9-15(10-6-13)23(25)26/h3-10H,1-2,11H2
InChIKeyGGSHKIRSTUPCDY-UHFFFAOYSA-N
XLogP3.05
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
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

4-[5-(4-fluorophenyl)tetrazol-2-yl]butanamide
CID 552573
2-butyl-5-(4-nitrophenyl)tetrazole
CID 122455237
1-(4-fluorophenyl)-2-(4-nitrophenyl)ethanone
CID 23372647
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-4-[5-(4-fluorophenyl)tetrazol-2-yl]butanamide
CID 156587114
1-(4-fluorophenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
CID 8699383
4-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide
CID 99972025
N'-[2-[5-(4-bromophenyl)tetrazol-2-yl]acetyl]-4-nitrobenzohydrazide
CID 30834317
N'-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-nitrobenzohydrazide
CID 26040153
4-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(4-methoxycyclohexyl)butanamide
CID 163318125
N-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide
CID 866054
1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 159718467
2-[5-(4-nitrophenyl)tetrazol-2-yl]butanoic acid
CID 4713492

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[5-(4-nitrophenyl)tetrazol-2-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[5-(4-nitrophenyl)tetrazol-2-yl]butan-1-one (CID 3859599) is 1-(4-fluorophenyl)-4-[5-(4-nitrophenyl)tetrazol-2-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[5-(4-nitrophenyl)tetrazol-2-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[5-(4-nitrophenyl)tetrazol-2-yl]butan-1-one is O=C(CCCn1nnc(-c2ccc([N+](=O)[O-])cc2)n1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[5-(4-nitrophenyl)tetrazol-2-yl]butan-1-one?
The InChIKey is GGSHKIRSTUPCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O3/c18-14-7-3-12(4-8-14)16(24)2-1-11-22-20-17(19-21-22)13-5-9-15(10-6-13)23(25)26/h3-10H,1-2,11H2.
What are the key properties of 1-(4-fluorophenyl)-4-[5-(4-nitrophenyl)tetrazol-2-yl]butan-1-one?
1-(4-fluorophenyl)-4-[5-(4-nitrophenyl)tetrazol-2-yl]butan-1-one has a molecular weight of 355.33 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[5-(4-nitrophenyl)tetrazol-2-yl]butan-1-one is sourced from PubChem (CID 3859599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).