[1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

C22H24ClFN4O4S — CID 68744908

IUPAC[1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCc1ccc(S(=O)(=O)c2cc(CN(CC(C)(C)C)C(=O)O)nn2-c2cccc(Cl)c2F)cn1
InChIInChI=1S/C22H24ClFN4O4S/c1-14-8-9-16(11-25-14)33(31,32)19-10-15(12-27(21(29)30)13-22(2,3)4)26-28(19)18-7-5-6-17(23)20(18)24/h5-11H,12-13H2,1-4H3,(H,29,30)
InChIKeyMNPDLMZDWNNVJK-UHFFFAOYSA-N
MW494.98 g/mol
LogP4.73
Rot. Bonds6

About [1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

[1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 68744908) has the molecular formula C22H24ClFN4O4S and a molecular weight of 494.98 g/mol. Its IUPAC name is [1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
PubChem CID68744908
Molecular FormulaC22H24ClFN4O4S
Molecular Weight494.98 g/mol
Exact Mass494.12
IUPAC Name[1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCc1ccc(S(=O)(=O)c2cc(CN(CC(C)(C)C)C(=O)O)nn2-c2cccc(Cl)c2F)cn1
InChIInChI=1S/C22H24ClFN4O4S/c1-14-8-9-16(11-25-14)33(31,32)19-10-15(12-27(21(29)30)13-22(2,3)4)26-28(19)18-7-5-6-17(23)20(18)24/h5-11H,12-13H2,1-4H3,(H,29,30)
InChIKeyMNPDLMZDWNNVJK-UHFFFAOYSA-N
XLogP4.73
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (CID 68744908) is [1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is Cc1ccc(S(=O)(=O)c2cc(CN(CC(C)(C)C)C(=O)O)nn2-c2cccc(Cl)c2F)cn1.
What is the InChIKey of [1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is MNPDLMZDWNNVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O4S/c1-14-8-9-16(11-25-14)33(31,32)19-10-15(12-27(21(29)30)13-22(2,3)4)26-28(19)18-7-5-6-17(23)20(18)24/h5-11H,12-13H2,1-4H3,(H,29,30).
What are the key properties of [1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
[1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 494.98 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-2-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 68744908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).