(3S)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine

C16H25N5O2S — CID 124955557

IUPAC(3S)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine
SMILESCCn1ncc(S(=O)(=O)N2CCC[C@@H](Cc3[nH]ncc3C)C2)c1C
InChIInChI=1S/C16H25N5O2S/c1-4-21-13(3)16(10-18-21)24(22,23)20-7-5-6-14(11-20)8-15-12(2)9-17-19-15/h9-10,14H,4-8,11H2,1-3H3,(H,17,19)/t14-/m0/s1
InChIKeyFKRQIAIRYIOEKB-AWEZNQCLSA-N
MW351.48 g/mol
LogP1.89
Rot. Bonds5

About (3S)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine

(3S)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine (PubChem CID 124955557) has the molecular formula C16H25N5O2S and a molecular weight of 351.48 g/mol. Its IUPAC name is (3S)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine.

Molecular Properties

Compound Name(3S)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine
PubChem CID124955557
Molecular FormulaC16H25N5O2S
Molecular Weight351.48 g/mol
Exact Mass351.17
IUPAC Name(3S)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine
SMILESCCn1ncc(S(=O)(=O)N2CCC[C@@H](Cc3[nH]ncc3C)C2)c1C
InChIInChI=1S/C16H25N5O2S/c1-4-21-13(3)16(10-18-21)24(22,23)20-7-5-6-14(11-20)8-15-12(2)9-17-19-15/h9-10,14H,4-8,11H2,1-3H3,(H,17,19)/t14-/m0/s1
InChIKeyFKRQIAIRYIOEKB-AWEZNQCLSA-N
XLogP1.89
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine?
The IUPAC name of (3S)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine (CID 124955557) is (3S)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine.
What is the SMILES notation for (3S)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine?
The canonical SMILES for (3S)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine is CCn1ncc(S(=O)(=O)N2CCC[C@@H](Cc3[nH]ncc3C)C2)c1C.
What is the InChIKey of (3S)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine?
The InChIKey is FKRQIAIRYIOEKB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N5O2S/c1-4-21-13(3)16(10-18-21)24(22,23)20-7-5-6-14(11-20)8-15-12(2)9-17-19-15/h9-10,14H,4-8,11H2,1-3H3,(H,17,19)/t14-/m0/s1.
What are the key properties of (3S)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine?
(3S)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine has a molecular weight of 351.48 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine is sourced from PubChem (CID 124955557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).