(1,3-dimethylpyrazol-4-yl)sulfonyl 6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate

C21H22ClN5O5S — CID 176854930

IUPAC(1,3-dimethylpyrazol-4-yl)sulfonyl 6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
SMILESCc1nn(C)cc1S(=O)(=O)OC(=O)c1ccc(-n2ccc(O[C@H]3CC4CCC3C4)n2)nc1Cl
InChIInChI=1S/C21H22ClN5O5S/c1-12-17(11-26(2)24-12)33(29,30)32-21(28)15-5-6-18(23-20(15)22)27-8-7-19(25-27)31-16-10-13-3-4-14(16)9-13/h5-8,11,13-14,16H,3-4,9-10H2,1-2H3/t13?,14?,16-/m0/s1
InChIKeyWPFBPZMLOTWWJR-XUJLQICISA-N
MW491.96 g/mol
LogP3.08
Rot. Bonds6

About (1,3-dimethylpyrazol-4-yl)sulfonyl 6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate

(1,3-dimethylpyrazol-4-yl)sulfonyl 6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate (PubChem CID 176854930) has the molecular formula C21H22ClN5O5S and a molecular weight of 491.96 g/mol. Its IUPAC name is (1,3-dimethylpyrazol-4-yl)sulfonyl 6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(1,3-dimethylpyrazol-4-yl)sulfonyl 6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
PubChem CID176854930
Molecular FormulaC21H22ClN5O5S
Molecular Weight491.96 g/mol
Exact Mass491.10
IUPAC Name(1,3-dimethylpyrazol-4-yl)sulfonyl 6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
SMILESCc1nn(C)cc1S(=O)(=O)OC(=O)c1ccc(-n2ccc(O[C@H]3CC4CCC3C4)n2)nc1Cl
InChIInChI=1S/C21H22ClN5O5S/c1-12-17(11-26(2)24-12)33(29,30)32-21(28)15-5-6-18(23-20(15)22)27-8-7-19(25-27)31-16-10-13-3-4-14(16)9-13/h5-8,11,13-14,16H,3-4,9-10H2,1-2H3/t13?,14?,16-/m0/s1
InChIKeyWPFBPZMLOTWWJR-XUJLQICISA-N
XLogP3.08
TPSA118.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.96
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (1,3-dimethylpyrazol-4-yl)sulfonyl 6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate with MolForge

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Related Compounds

CID 158070598
CID 158070598
CID 158070597
CID 158070597
6-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid
CID 134587269
6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid
CID 140877261
6-[3-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylic acid
CID 142372556
2-chloro-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-6-[3-[(1S,2R)-2-methylcyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxamide
CID 134599482
6-[3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 160772901
6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane
CID 161191586
6-[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 170396030
tert-butyl 6-[3-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate
CID 170396213
[2-chloro-6-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-(1,3-dimethylpyrazol-4-yl)sulfonylmethanone
CID 160889351
tert-butyl 2-chloro-6-(3-cyclopropyloxypyrazol-1-yl)pyridine-3-carboxylate
CID 134393632

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylpyrazol-4-yl)sulfonyl 6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate?
The IUPAC name of (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) is (1,3-dimethylpyrazol-4-yl)sulfonyl 6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate.
What is the SMILES notation for (1,3-dimethylpyrazol-4-yl)sulfonyl 6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate?
The canonical SMILES for (1,3-dimethylpyrazol-4-yl)sulfonyl 6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate is Cc1nn(C)cc1S(=O)(=O)OC(=O)c1ccc(-n2ccc(O[C@H]3CC4CCC3C4)n2)nc1Cl.
What is the InChIKey of (1,3-dimethylpyrazol-4-yl)sulfonyl 6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate?
The InChIKey is WPFBPZMLOTWWJR-XUJLQICISA-N. The full InChI is InChI=1S/C21H22ClN5O5S/c1-12-17(11-26(2)24-12)33(29,30)32-21(28)15-5-6-18(23-20(15)22)27-8-7-19(25-27)31-16-10-13-3-4-14(16)9-13/h5-8,11,13-14,16H,3-4,9-10H2,1-2H3/t13?,14?,16-/m0/s1.
What are the key properties of (1,3-dimethylpyrazol-4-yl)sulfonyl 6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate?
(1,3-dimethylpyrazol-4-yl)sulfonyl 6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate has a molecular weight of 491.96 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylpyrazol-4-yl)sulfonyl 6-[3-[[(2S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-2-chloropyridine-3-carboxylate is sourced from PubChem (CID 176854930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).