(3R)-N-[(1-ethylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-3-carboxamide

C13H22N4O3S — CID 40632463

IUPAC(3R)-N-[(1-ethylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCCn1cc(CNC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)cn1
InChIInChI=1S/C13H22N4O3S/c1-3-16-9-11(8-15-16)7-14-13(18)12-5-4-6-17(10-12)21(2,19)20/h8-9,12H,3-7,10H2,1-2H3,(H,14,18)/t12-/m1/s1
InChIKeyPVADPESKZNWNSH-GFCCVEGCSA-N
MW314.41 g/mol
LogP0.19
Rot. Bonds5

About (3R)-N-[(1-ethylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-3-carboxamide

(3R)-N-[(1-ethylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 40632463) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is (3R)-N-[(1-ethylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1-ethylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID40632463
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name(3R)-N-[(1-ethylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCCn1cc(CNC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)cn1
InChIInChI=1S/C13H22N4O3S/c1-3-16-9-11(8-15-16)7-14-13(18)12-5-4-6-17(10-12)21(2,19)20/h8-9,12H,3-7,10H2,1-2H3,(H,14,18)/t12-/m1/s1
InChIKeyPVADPESKZNWNSH-GFCCVEGCSA-N
XLogP0.19
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1-ethylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(1-ethylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-3-carboxamide (CID 40632463) is (3R)-N-[(1-ethylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1-ethylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1-ethylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-3-carboxamide is CCn1cc(CNC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)cn1.
What is the InChIKey of (3R)-N-[(1-ethylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is PVADPESKZNWNSH-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-3-16-9-11(8-15-16)7-14-13(18)12-5-4-6-17(10-12)21(2,19)20/h8-9,12H,3-7,10H2,1-2H3,(H,14,18)/t12-/m1/s1.
What are the key properties of (3R)-N-[(1-ethylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-3-carboxamide?
(3R)-N-[(1-ethylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1-ethylpyrazol-4-yl)methyl]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 40632463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).