(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylpyrazol-4-yl)sulfonylpiperidine

C19H22N6O2S — CID 97330595

IUPAC(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylpyrazol-4-yl)sulfonylpiperidine
SMILESO=S(=O)(c1cnn(-c2ccccc2)c1)N1CCC[C@@H](c2n[nH]c(C3CC3)n2)C1
InChIInChI=1S/C19H22N6O2S/c26-28(27,17-11-20-25(13-17)16-6-2-1-3-7-16)24-10-4-5-15(12-24)19-21-18(22-23-19)14-8-9-14/h1-3,6-7,11,13-15H,4-5,8-10,12H2,(H,21,22,23)/t15-/m1/s1
InChIKeyQFZPJGWWSHAPDH-OAHLLOKOSA-N
MW398.49 g/mol
LogP2.44
Rot. Bonds5

About (3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylpyrazol-4-yl)sulfonylpiperidine

(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylpyrazol-4-yl)sulfonylpiperidine (PubChem CID 97330595) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is (3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylpyrazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylpyrazol-4-yl)sulfonylpiperidine
PubChem CID97330595
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylpyrazol-4-yl)sulfonylpiperidine
SMILESO=S(=O)(c1cnn(-c2ccccc2)c1)N1CCC[C@@H](c2n[nH]c(C3CC3)n2)C1
InChIInChI=1S/C19H22N6O2S/c26-28(27,17-11-20-25(13-17)16-6-2-1-3-7-16)24-10-4-5-15(12-24)19-21-18(22-23-19)14-8-9-14/h1-3,6-7,11,13-15H,4-5,8-10,12H2,(H,21,22,23)/t15-/m1/s1
InChIKeyQFZPJGWWSHAPDH-OAHLLOKOSA-N
XLogP2.44
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylpyrazol-4-yl)sulfonylpiperidine?
The IUPAC name of (3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylpyrazol-4-yl)sulfonylpiperidine (CID 97330595) is (3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylpyrazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for (3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylpyrazol-4-yl)sulfonylpiperidine?
The canonical SMILES for (3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylpyrazol-4-yl)sulfonylpiperidine is O=S(=O)(c1cnn(-c2ccccc2)c1)N1CCC[C@@H](c2n[nH]c(C3CC3)n2)C1.
What is the InChIKey of (3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylpyrazol-4-yl)sulfonylpiperidine?
The InChIKey is QFZPJGWWSHAPDH-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22N6O2S/c26-28(27,17-11-20-25(13-17)16-6-2-1-3-7-16)24-10-4-5-15(12-24)19-21-18(22-23-19)14-8-9-14/h1-3,6-7,11,13-15H,4-5,8-10,12H2,(H,21,22,23)/t15-/m1/s1.
What are the key properties of (3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylpyrazol-4-yl)sulfonylpiperidine?
(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylpyrazol-4-yl)sulfonylpiperidine has a molecular weight of 398.49 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylpyrazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 97330595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).