2-chloro-5-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]sulfonylpyridine

C14H17ClN4O2S — CID 96566864

IUPAC2-chloro-5-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]sulfonylpyridine
SMILESCn1cc(C[C@H]2CCN(S(=O)(=O)c3ccc(Cl)nc3)C2)cn1
InChIInChI=1S/C14H17ClN4O2S/c1-18-9-12(7-17-18)6-11-4-5-19(10-11)22(20,21)13-2-3-14(15)16-8-13/h2-3,7-9,11H,4-6,10H2,1H3/t11-/m1/s1
InChIKeyHIQACTFVDJEYIF-LLVKDONJSA-N
MW340.84 g/mol
LogP1.72
Rot. Bonds4

About 2-chloro-5-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]sulfonylpyridine

2-chloro-5-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]sulfonylpyridine (PubChem CID 96566864) has the molecular formula C14H17ClN4O2S and a molecular weight of 340.84 g/mol. Its IUPAC name is 2-chloro-5-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]sulfonylpyridine.

Molecular Properties

Compound Name2-chloro-5-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]sulfonylpyridine
PubChem CID96566864
Molecular FormulaC14H17ClN4O2S
Molecular Weight340.84 g/mol
Exact Mass340.08
IUPAC Name2-chloro-5-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]sulfonylpyridine
SMILESCn1cc(C[C@H]2CCN(S(=O)(=O)c3ccc(Cl)nc3)C2)cn1
InChIInChI=1S/C14H17ClN4O2S/c1-18-9-12(7-17-18)6-11-4-5-19(10-11)22(20,21)13-2-3-14(15)16-8-13/h2-3,7-9,11H,4-6,10H2,1H3/t11-/m1/s1
InChIKeyHIQACTFVDJEYIF-LLVKDONJSA-N
XLogP1.72
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]sulfonylpyridine?
The IUPAC name of 2-chloro-5-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]sulfonylpyridine (CID 96566864) is 2-chloro-5-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]sulfonylpyridine.
What is the SMILES notation for 2-chloro-5-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]sulfonylpyridine?
The canonical SMILES for 2-chloro-5-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]sulfonylpyridine is Cn1cc(C[C@H]2CCN(S(=O)(=O)c3ccc(Cl)nc3)C2)cn1.
What is the InChIKey of 2-chloro-5-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]sulfonylpyridine?
The InChIKey is HIQACTFVDJEYIF-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17ClN4O2S/c1-18-9-12(7-17-18)6-11-4-5-19(10-11)22(20,21)13-2-3-14(15)16-8-13/h2-3,7-9,11H,4-6,10H2,1H3/t11-/m1/s1.
What are the key properties of 2-chloro-5-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]sulfonylpyridine?
2-chloro-5-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]sulfonylpyridine has a molecular weight of 340.84 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]sulfonylpyridine is sourced from PubChem (CID 96566864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).