(3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(1H-pyrazol-5-yl)piperidine

C13H19N5O2S — CID 164629666

IUPAC(3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(1H-pyrazol-5-yl)piperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H](c2ccn[nH]2)C1
InChIInChI=1S/C13H19N5O2S/c1-9-13(10(2)16-15-9)21(19,20)18-7-3-4-11(8-18)12-5-6-14-17-12/h5-6,11H,3-4,7-8H2,1-2H3,(H,14,17)(H,15,16)/t11-/m0/s1
InChIKeyIAVUKWOJUAHBKS-NSHDSACASA-N
MW309.40 g/mol
LogP1.32
Rot. Bonds3

About (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(1H-pyrazol-5-yl)piperidine

(3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(1H-pyrazol-5-yl)piperidine (PubChem CID 164629666) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(1H-pyrazol-5-yl)piperidine.

Molecular Properties

Compound Name(3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(1H-pyrazol-5-yl)piperidine
PubChem CID164629666
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name(3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(1H-pyrazol-5-yl)piperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H](c2ccn[nH]2)C1
InChIInChI=1S/C13H19N5O2S/c1-9-13(10(2)16-15-9)21(19,20)18-7-3-4-11(8-18)12-5-6-14-17-12/h5-6,11H,3-4,7-8H2,1-2H3,(H,14,17)(H,15,16)/t11-/m0/s1
InChIKeyIAVUKWOJUAHBKS-NSHDSACASA-N
XLogP1.32
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(1H-pyrazol-5-yl)piperidine?
The IUPAC name of (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(1H-pyrazol-5-yl)piperidine (CID 164629666) is (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(1H-pyrazol-5-yl)piperidine.
What is the SMILES notation for (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(1H-pyrazol-5-yl)piperidine?
The canonical SMILES for (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(1H-pyrazol-5-yl)piperidine is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H](c2ccn[nH]2)C1.
What is the InChIKey of (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(1H-pyrazol-5-yl)piperidine?
The InChIKey is IAVUKWOJUAHBKS-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-9-13(10(2)16-15-9)21(19,20)18-7-3-4-11(8-18)12-5-6-14-17-12/h5-6,11H,3-4,7-8H2,1-2H3,(H,14,17)(H,15,16)/t11-/m0/s1.
What are the key properties of (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(1H-pyrazol-5-yl)piperidine?
(3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(1H-pyrazol-5-yl)piperidine has a molecular weight of 309.40 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(1H-pyrazol-5-yl)piperidine is sourced from PubChem (CID 164629666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).