[1-(2,5-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

C21H22F2N4O4S — CID 68746531

IUPAC[1-(2,5-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(S(=O)(=O)c2cccnc2)n(-c2cc(F)ccc2F)n1)C(=O)O
InChIInChI=1S/C21H22F2N4O4S/c1-21(2,3)13-26(20(28)29)12-15-10-19(32(30,31)16-5-4-8-24-11-16)27(25-15)18-9-14(22)6-7-17(18)23/h4-11H,12-13H2,1-3H3,(H,28,29)
InChIKeyQBVRTWIIIQDYEY-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.90
Rot. Bonds6

About [1-(2,5-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

[1-(2,5-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 68746531) has the molecular formula C21H22F2N4O4S and a molecular weight of 464.49 g/mol. Its IUPAC name is [1-(2,5-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[1-(2,5-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
PubChem CID68746531
Molecular FormulaC21H22F2N4O4S
Molecular Weight464.49 g/mol
Exact Mass464.13
IUPAC Name[1-(2,5-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(S(=O)(=O)c2cccnc2)n(-c2cc(F)ccc2F)n1)C(=O)O
InChIInChI=1S/C21H22F2N4O4S/c1-21(2,3)13-26(20(28)29)12-15-10-19(32(30,31)16-5-4-8-24-11-16)27(25-15)18-9-14(22)6-7-17(18)23/h4-11H,12-13H2,1-3H3,(H,28,29)
InChIKeyQBVRTWIIIQDYEY-UHFFFAOYSA-N
XLogP3.90
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2,5-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [1-(2,5-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (CID 68746531) is [1-(2,5-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [1-(2,5-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [1-(2,5-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is CC(C)(C)CN(Cc1cc(S(=O)(=O)c2cccnc2)n(-c2cc(F)ccc2F)n1)C(=O)O.
What is the InChIKey of [1-(2,5-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is QBVRTWIIIQDYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O4S/c1-21(2,3)13-26(20(28)29)12-15-10-19(32(30,31)16-5-4-8-24-11-16)27(25-15)18-9-14(22)6-7-17(18)23/h4-11H,12-13H2,1-3H3,(H,28,29).
What are the key properties of [1-(2,5-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
[1-(2,5-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 464.49 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 68746531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).