[1-[1-(2-fluoro-4-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

C22H25FN4O4S — CID 68750195

IUPAC[1-[1-(2-fluoro-4-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCc1ccc(-n2nc(CC(NC(=O)O)C(C)(C)C)cc2S(=O)(=O)c2cccnc2)c(F)c1
InChIInChI=1S/C22H25FN4O4S/c1-14-7-8-18(17(23)10-14)27-20(32(30,31)16-6-5-9-24-13-16)12-15(26-27)11-19(22(2,3)4)25-21(28)29/h5-10,12-13,19,25H,11H2,1-4H3,(H,28,29)
InChIKeyZTPRSRGEBZCXMP-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.77
Rot. Bonds6

About [1-[1-(2-fluoro-4-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[1-(2-fluoro-4-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 68750195) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 g/mol. Its IUPAC name is [1-[1-(2-fluoro-4-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[1-(2-fluoro-4-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID68750195
Molecular FormulaC22H25FN4O4S
Molecular Weight460.53 g/mol
Exact Mass460.16
IUPAC Name[1-[1-(2-fluoro-4-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCc1ccc(-n2nc(CC(NC(=O)O)C(C)(C)C)cc2S(=O)(=O)c2cccnc2)c(F)c1
InChIInChI=1S/C22H25FN4O4S/c1-14-7-8-18(17(23)10-14)27-20(32(30,31)16-6-5-9-24-13-16)12-15(26-27)11-19(22(2,3)4)25-21(28)29/h5-10,12-13,19,25H,11H2,1-4H3,(H,28,29)
InChIKeyZTPRSRGEBZCXMP-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

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Related Compounds

1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-N-methylmethanamine
CID 46917411
[1-[5-(4-Fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 66697786
2,2-Dimethylpropyl-[[5-(4-fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl]carbamic acid
CID 66697788
[1-[5-(3-Bromophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 66697792
[5-(3-Cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid
CID 66697804
2-[5-(3-Cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid
CID 66697805
[5-(4-Fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid
CID 66697811
2-[5-(4-Fluorophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid
CID 66697813
[1-[5-(3-Cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 66697816
[5-(3-Cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 66697818
[1-[1-(2-Fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 66697825
tert-Butyl({1-(2-fluoropyridin-3-yl)-5-[(3-methylphenyl)sulfonyl]-1H-pyrazol-3-yl}methyl)methylcarbamate
CID 66697826

Frequently Asked Questions

What is the IUPAC name of [1-[1-(2-fluoro-4-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[1-(2-fluoro-4-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 68750195) is [1-[1-(2-fluoro-4-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[1-(2-fluoro-4-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[1-(2-fluoro-4-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is Cc1ccc(-n2nc(CC(NC(=O)O)C(C)(C)C)cc2S(=O)(=O)c2cccnc2)c(F)c1.
What is the InChIKey of [1-[1-(2-fluoro-4-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is ZTPRSRGEBZCXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4S/c1-14-7-8-18(17(23)10-14)27-20(32(30,31)16-6-5-9-24-13-16)12-15(26-27)11-19(22(2,3)4)25-21(28)29/h5-10,12-13,19,25H,11H2,1-4H3,(H,28,29).
What are the key properties of [1-[1-(2-fluoro-4-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[1-(2-fluoro-4-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-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-4-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 68750195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).