[1-[5-(3-bromophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

C21H22BrFN4O4S — CID 66697792

IUPAC[1-[5-(3-bromophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(S(=O)(=O)c2cccc(Br)c2)n(-c2cccnc2F)n1)NC(=O)O
InChIInChI=1S/C21H22BrFN4O4S/c1-21(2,3)17(25-20(28)29)11-14-12-18(27(26-14)16-8-5-9-24-19(16)23)32(30,31)15-7-4-6-13(22)10-15/h4-10,12,17,25H,11H2,1-3H3,(H,28,29)
InChIKeyYWXHGXTYAFMSDX-UHFFFAOYSA-N
MW525.40 g/mol
LogP4.23
Rot. Bonds6

About [1-[5-(3-bromophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[5-(3-bromophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 66697792) has the molecular formula C21H22BrFN4O4S and a molecular weight of 525.40 g/mol. Its IUPAC name is [1-[5-(3-bromophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-(3-bromophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID66697792
Molecular FormulaC21H22BrFN4O4S
Molecular Weight525.40 g/mol
Exact Mass524.05
IUPAC Name[1-[5-(3-bromophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(S(=O)(=O)c2cccc(Br)c2)n(-c2cccnc2F)n1)NC(=O)O
InChIInChI=1S/C21H22BrFN4O4S/c1-21(2,3)17(25-20(28)29)11-14-12-18(27(26-14)16-8-5-9-24-19(16)23)32(30,31)15-7-4-6-13(22)10-15/h4-10,12,17,25H,11H2,1-3H3,(H,28,29)
InChIKeyYWXHGXTYAFMSDX-UHFFFAOYSA-N
XLogP4.23
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.40
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [1-[5-(3-bromophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[5-(3-bromophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[5-(3-bromophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 66697792) is [1-[5-(3-bromophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[5-(3-bromophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[5-(3-bromophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cc(S(=O)(=O)c2cccc(Br)c2)n(-c2cccnc2F)n1)NC(=O)O.
What is the InChIKey of [1-[5-(3-bromophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is YWXHGXTYAFMSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN4O4S/c1-21(2,3)17(25-20(28)29)11-14-12-18(27(26-14)16-8-5-9-24-19(16)23)32(30,31)15-7-4-6-13(22)10-15/h4-10,12,17,25H,11H2,1-3H3,(H,28,29).
What are the key properties of [1-[5-(3-bromophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[5-(3-bromophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 525.40 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(3-bromophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 66697792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).