[1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

C22H25FN4O4S — CID 66697825

IUPAC[1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCc1cccc(S(=O)(=O)c2cc(CC(NC(=O)O)C(C)(C)C)nn2-c2cccnc2F)c1
InChIInChI=1S/C22H25FN4O4S/c1-14-7-5-8-16(11-14)32(30,31)19-13-15(12-18(22(2,3)4)25-21(28)29)26-27(19)17-9-6-10-24-20(17)23/h5-11,13,18,25H,12H2,1-4H3,(H,28,29)
InChIKeyHXWLVEJVBGNROG-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.77
Rot. Bonds6

About [1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 66697825) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 g/mol. Its IUPAC name is [1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID66697825
Molecular FormulaC22H25FN4O4S
Molecular Weight460.53 g/mol
Exact Mass460.16
IUPAC Name[1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCc1cccc(S(=O)(=O)c2cc(CC(NC(=O)O)C(C)(C)C)nn2-c2cccnc2F)c1
InChIInChI=1S/C22H25FN4O4S/c1-14-7-5-8-16(11-14)32(30,31)19-13-15(12-18(22(2,3)4)25-21(28)29)26-27(19)17-9-6-10-24-20(17)23/h5-11,13,18,25H,12H2,1-4H3,(H,28,29)
InChIKeyHXWLVEJVBGNROG-UHFFFAOYSA-N
XLogP3.77
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 66697825) is [1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is Cc1cccc(S(=O)(=O)c2cc(CC(NC(=O)O)C(C)(C)C)nn2-c2cccnc2F)c1.
What is the InChIKey of [1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is HXWLVEJVBGNROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4S/c1-14-7-5-8-16(11-14)32(30,31)19-13-15(12-18(22(2,3)4)25-21(28)29)26-27(19)17-9-6-10-24-20(17)23/h5-11,13,18,25H,12H2,1-4H3,(H,28,29).
What are the key properties of [1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 460.53 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 66697825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).