(3R,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(hydroxymethyl)piperidin-3-ol

C11H18ClN3O4S — CID 56900685

IUPAC(3R,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(hydroxymethyl)piperidin-3-ol
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CC[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C11H18ClN3O4S/c1-7-10(11(12)14(2)13-7)20(18,19)15-4-3-8(6-16)9(17)5-15/h8-9,16-17H,3-6H2,1-2H3/t8-,9+/m1/s1
InChIKeyIHTQHZHULXJWSW-BDAKNGLRSA-N
MW323.80 g/mol
LogP-0.25
Rot. Bonds3

About (3R,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(hydroxymethyl)piperidin-3-ol

(3R,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(hydroxymethyl)piperidin-3-ol (PubChem CID 56900685) has the molecular formula C11H18ClN3O4S and a molecular weight of 323.80 g/mol. Its IUPAC name is (3R,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(hydroxymethyl)piperidin-3-ol
PubChem CID56900685
Molecular FormulaC11H18ClN3O4S
Molecular Weight323.80 g/mol
Exact Mass323.07
IUPAC Name(3R,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(hydroxymethyl)piperidin-3-ol
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CC[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C11H18ClN3O4S/c1-7-10(11(12)14(2)13-7)20(18,19)15-4-3-8(6-16)9(17)5-15/h8-9,16-17H,3-6H2,1-2H3/t8-,9+/m1/s1
InChIKeyIHTQHZHULXJWSW-BDAKNGLRSA-N
XLogP-0.25
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,6S)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 56707031
3-[(3S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]oxy-2-methylpyridine
CID 129338982
(3aR,7aS)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole
CID 56883410
(1S,2S,6R,7R)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-azatricyclo[5.2.1.02,6]decane
CID 56902731
[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-diphenylmethanol
CID 3854256
(3S)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-ol
CID 66291193
4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylthiomorpholine
CID 3868687
1-[(3R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]pyrrolidin-2-one
CID 95563509
[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2,3-dihydroindol-3-yl]methanol
CID 167870462
(1S,9S)-11-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118792837
3-[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one
CID 3834046
(2S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
CID 129330663

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(hydroxymethyl)piperidin-3-ol (CID 56900685) is (3R,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(hydroxymethyl)piperidin-3-ol is Cc1nn(C)c(Cl)c1S(=O)(=O)N1CC[C@H](CO)[C@@H](O)C1.
What is the InChIKey of (3R,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(hydroxymethyl)piperidin-3-ol?
The InChIKey is IHTQHZHULXJWSW-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H18ClN3O4S/c1-7-10(11(12)14(2)13-7)20(18,19)15-4-3-8(6-16)9(17)5-15/h8-9,16-17H,3-6H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (3R,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(hydroxymethyl)piperidin-3-ol?
(3R,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(hydroxymethyl)piperidin-3-ol has a molecular weight of 323.80 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 56900685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).