1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-bromoethanone

C18H13BrFN3O2 — CID 22616285

IUPAC1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-bromoethanone
SMILESNc1n[nH]c(-c2ccc(F)cc2)c1C(=O)c1cccc(C(=O)CBr)c1
InChIInChI=1S/C18H13BrFN3O2/c19-9-14(24)11-2-1-3-12(8-11)17(25)15-16(22-23-18(15)21)10-4-6-13(20)7-5-10/h1-8H,9H2,(H3,21,22,23)
InChIKeyJNHVVXRVYDJGJK-UHFFFAOYSA-N
MW402.22 g/mol
LogP3.61
Rot. Bonds5

About 1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-bromoethanone

1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-bromoethanone (PubChem CID 22616285) has the molecular formula C18H13BrFN3O2 and a molecular weight of 402.22 g/mol. Its IUPAC name is 1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-bromoethanone.

Molecular Properties

Compound Name1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-bromoethanone
PubChem CID22616285
Molecular FormulaC18H13BrFN3O2
Molecular Weight402.22 g/mol
Exact Mass401.02
IUPAC Name1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-bromoethanone
SMILESNc1n[nH]c(-c2ccc(F)cc2)c1C(=O)c1cccc(C(=O)CBr)c1
InChIInChI=1S/C18H13BrFN3O2/c19-9-14(24)11-2-1-3-12(8-11)17(25)15-16(22-23-18(15)21)10-4-6-13(20)7-5-10/h1-8H,9H2,(H3,21,22,23)
InChIKeyJNHVVXRVYDJGJK-UHFFFAOYSA-N
XLogP3.61
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.22
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-bromoethanone?
The IUPAC name of 1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-bromoethanone (CID 22616285) is 1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-bromoethanone.
What is the SMILES notation for 1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-bromoethanone?
The canonical SMILES for 1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-bromoethanone is Nc1n[nH]c(-c2ccc(F)cc2)c1C(=O)c1cccc(C(=O)CBr)c1.
What is the InChIKey of 1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-bromoethanone?
The InChIKey is JNHVVXRVYDJGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFN3O2/c19-9-14(24)11-2-1-3-12(8-11)17(25)15-16(22-23-18(15)21)10-4-6-13(20)7-5-10/h1-8H,9H2,(H3,21,22,23).
What are the key properties of 1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-bromoethanone?
1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-bromoethanone has a molecular weight of 402.22 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-amino-5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]phenyl]-2-bromoethanone is sourced from PubChem (CID 22616285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).