[1-[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

C22H23F2N3O4S — CID 68749105

IUPAC[1-[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(S(=O)(=O)c2ccccc2)n(-c2cc(F)ccc2F)n1)NC(=O)O
InChIInChI=1S/C22H23F2N3O4S/c1-22(2,3)19(25-21(28)29)12-15-13-20(32(30,31)16-7-5-4-6-8-16)27(26-15)18-11-14(23)9-10-17(18)24/h4-11,13,19,25H,12H2,1-3H3,(H,28,29)
InChIKeyVVCLPEGWPUNLMS-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.21
Rot. Bonds6

About [1-[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 68749105) has the molecular formula C22H23F2N3O4S and a molecular weight of 463.51 g/mol. Its IUPAC name is [1-[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID68749105
Molecular FormulaC22H23F2N3O4S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name[1-[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(S(=O)(=O)c2ccccc2)n(-c2cc(F)ccc2F)n1)NC(=O)O
InChIInChI=1S/C22H23F2N3O4S/c1-22(2,3)19(25-21(28)29)12-15-13-20(32(30,31)16-7-5-4-6-8-16)27(26-15)18-11-14(23)9-10-17(18)24/h4-11,13,19,25H,12H2,1-3H3,(H,28,29)
InChIKeyVVCLPEGWPUNLMS-UHFFFAOYSA-N
XLogP4.21
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 68749105) is [1-[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cc(S(=O)(=O)c2ccccc2)n(-c2cc(F)ccc2F)n1)NC(=O)O.
What is the InChIKey of [1-[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is VVCLPEGWPUNLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4S/c1-22(2,3)19(25-21(28)29)12-15-13-20(32(30,31)16-7-5-4-6-8-16)27(26-15)18-11-14(23)9-10-17(18)24/h4-11,13,19,25H,12H2,1-3H3,(H,28,29).
What are the key properties of [1-[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 463.51 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 68749105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).