[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

C22H22FN5O4S — CID 66697818

IUPAC[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(S(=O)(=O)c2cccc(C#N)c2)n(-c2cccnc2F)n1)C(=O)O
InChIInChI=1S/C22H22FN5O4S/c1-22(2,3)14-27(21(29)30)13-16-11-19(28(26-16)18-8-5-9-25-20(18)23)33(31,32)17-7-4-6-15(10-17)12-24/h4-11H,13-14H2,1-3H3,(H,29,30)
InChIKeyZVJFVCYNFPXXKX-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.64
Rot. Bonds6

About [5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 66697818) has the molecular formula C22H22FN5O4S and a molecular weight of 471.51 g/mol. Its IUPAC name is [5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
PubChem CID66697818
Molecular FormulaC22H22FN5O4S
Molecular Weight471.51 g/mol
Exact Mass471.14
IUPAC Name[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(S(=O)(=O)c2cccc(C#N)c2)n(-c2cccnc2F)n1)C(=O)O
InChIInChI=1S/C22H22FN5O4S/c1-22(2,3)14-27(21(29)30)13-16-11-19(28(26-16)18-8-5-9-25-20(18)23)33(31,32)17-7-4-6-15(10-17)12-24/h4-11H,13-14H2,1-3H3,(H,29,30)
InChIKeyZVJFVCYNFPXXKX-UHFFFAOYSA-N
XLogP3.64
TPSA129.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (CID 66697818) is [5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is CC(C)(C)CN(Cc1cc(S(=O)(=O)c2cccc(C#N)c2)n(-c2cccnc2F)n1)C(=O)O.
What is the InChIKey of [5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is ZVJFVCYNFPXXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4S/c1-22(2,3)14-27(21(29)30)13-16-11-19(28(26-16)18-8-5-9-25-20(18)23)33(31,32)17-7-4-6-15(10-17)12-24/h4-11H,13-14H2,1-3H3,(H,29,30).
What are the key properties of [5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 471.51 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 66697818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).