[2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-(1,3-dimethylpyrazol-4-yl)sulfonylmethanone

C19H22ClN5O4S — CID 160889351

IUPAC[2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-(1,3-dimethylpyrazol-4-yl)sulfonylmethanone
SMILESCc1nn(C)cc1S(=O)(=O)C(=O)c1ccc(-n2ccc(OCC(C)(C)C)n2)nc1Cl
InChIInChI=1S/C19H22ClN5O4S/c1-12-14(10-24(5)22-12)30(27,28)18(26)13-6-7-15(21-17(13)20)25-9-8-16(23-25)29-11-19(2,3)4/h6-10H,11H2,1-5H3
InChIKeyJUIMWULXSUAEDX-UHFFFAOYSA-N
MW451.94 g/mol
LogP3.00
Rot. Bonds5

About [2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-(1,3-dimethylpyrazol-4-yl)sulfonylmethanone

[2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-(1,3-dimethylpyrazol-4-yl)sulfonylmethanone (PubChem CID 160889351) has the molecular formula C19H22ClN5O4S and a molecular weight of 451.94 g/mol. Its IUPAC name is [2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-(1,3-dimethylpyrazol-4-yl)sulfonylmethanone.

Molecular Properties

Compound Name[2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-(1,3-dimethylpyrazol-4-yl)sulfonylmethanone
PubChem CID160889351
Molecular FormulaC19H22ClN5O4S
Molecular Weight451.94 g/mol
Exact Mass451.11
IUPAC Name[2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-(1,3-dimethylpyrazol-4-yl)sulfonylmethanone
SMILESCc1nn(C)cc1S(=O)(=O)C(=O)c1ccc(-n2ccc(OCC(C)(C)C)n2)nc1Cl
InChIInChI=1S/C19H22ClN5O4S/c1-12-14(10-24(5)22-12)30(27,28)18(26)13-6-7-15(21-17(13)20)25-9-8-16(23-25)29-11-19(2,3)4/h6-10H,11H2,1-5H3
InChIKeyJUIMWULXSUAEDX-UHFFFAOYSA-N
XLogP3.00
TPSA108.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide
CID 134599464
6-[3-[[tert-butyl(dimethyl)silyl]methoxy]pyrazol-1-yl]-2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide
CID 155784147
2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3,3,3-trifluoropropoxy)pyrazol-1-yl]pyridine-3-carboxamide
CID 134587318
2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-(3-trimethylsilylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide
CID 149098371
deuteride;6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-methylpyridine-3-carboxamide;6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-2-methylpyridine-3-carboxylic acid;1,3-dimethylpyrazole-4-sulfonamide;methane;fluoride
CID 161390166
2-[(4R)-3,3-dideuterio-2,2-dimethyl-4-(trideuteriomethyl)azasilolidin-1-yl]-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonylpyridine-3-carboxamide
CID 159241838
6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 134599424
[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]boranyl] acetate
CID 155784158
N-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-hydroxymethyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 142372624
4-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-1-methylpyrazole-3-carboxylic acid
CID 152533956
2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[(1S,2R)-2-methylcyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxamide
CID 134599482
(1,3-dimethylpyrazol-4-yl)sulfonyl 6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 176854930

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-(1,3-dimethylpyrazol-4-yl)sulfonylmethanone?
The IUPAC name of [2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-(1,3-dimethylpyrazol-4-yl)sulfonylmethanone (CID 160889351) is [2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-(1,3-dimethylpyrazol-4-yl)sulfonylmethanone.
What is the SMILES notation for [2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-(1,3-dimethylpyrazol-4-yl)sulfonylmethanone?
The canonical SMILES for [2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-(1,3-dimethylpyrazol-4-yl)sulfonylmethanone is Cc1nn(C)cc1S(=O)(=O)C(=O)c1ccc(-n2ccc(OCC(C)(C)C)n2)nc1Cl.
What is the InChIKey of [2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-(1,3-dimethylpyrazol-4-yl)sulfonylmethanone?
The InChIKey is JUIMWULXSUAEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O4S/c1-12-14(10-24(5)22-12)30(27,28)18(26)13-6-7-15(21-17(13)20)25-9-8-16(23-25)29-11-19(2,3)4/h6-10H,11H2,1-5H3.
What are the key properties of [2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-(1,3-dimethylpyrazol-4-yl)sulfonylmethanone?
[2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-(1,3-dimethylpyrazol-4-yl)sulfonylmethanone has a molecular weight of 451.94 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-(1,3-dimethylpyrazol-4-yl)sulfonylmethanone is sourced from PubChem (CID 160889351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).