3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carboxamide

C11H9BrCl3N3O2 — CID 10960396

IUPAC3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carboxamide
SMILESNC(=O)N1N=C(c2ccc(Br)cc2)CC1(O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H9BrCl3N3O2/c12-7-3-1-6(2-4-7)8-5-10(20,11(13,14)15)18(17-8)9(16)19/h1-4,20H,5H2,(H2,16,19)
InChIKeySWQAUZVVWIVQJJ-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.00
Rot. Bonds1

About 3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carboxamide

3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carboxamide (PubChem CID 10960396) has the molecular formula C11H9BrCl3N3O2 and a molecular weight of 401.48 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carboxamide
PubChem CID10960396
Molecular FormulaC11H9BrCl3N3O2
Molecular Weight401.48 g/mol
Exact Mass398.89
IUPAC Name3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carboxamide
SMILESNC(=O)N1N=C(c2ccc(Br)cc2)CC1(O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H9BrCl3N3O2/c12-7-3-1-6(2-4-7)8-5-10(20,11(13,14)15)18(17-8)9(16)19/h1-4,20H,5H2,(H2,16,19)
InChIKeySWQAUZVVWIVQJJ-UHFFFAOYSA-N
XLogP3.00
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carboxamide (CID 10960396) is 3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carboxamide is NC(=O)N1N=C(c2ccc(Br)cc2)CC1(O)C(Cl)(Cl)Cl.
What is the InChIKey of 3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carboxamide?
The InChIKey is SWQAUZVVWIVQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrCl3N3O2/c12-7-3-1-6(2-4-7)8-5-10(20,11(13,14)15)18(17-8)9(16)19/h1-4,20H,5H2,(H2,16,19).
What are the key properties of 3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carboxamide?
3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carboxamide has a molecular weight of 401.48 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-hydroxy-5-(trichloromethyl)-4H-pyrazole-1-carboxamide is sourced from PubChem (CID 10960396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).