(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one

C19H23N3O3 — CID 97132590

IUPAC(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one
SMILESC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N(CCc2cn[nH]c2)C1
InChIInChI=1S/C19H23N3O3/c1-19(9-14-2-3-16-17(8-14)25-13-24-16)6-4-18(23)22(12-19)7-5-15-10-20-21-11-15/h2-3,8,10-11H,4-7,9,12-13H2,1H3,(H,20,21)/t19-/m0/s1
InChIKeyPPJCDZWDGACKEE-IBGZPJMESA-N
MW341.41 g/mol
LogP2.55
Rot. Bonds5

About (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one

(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one (PubChem CID 97132590) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one.

Molecular Properties

Compound Name(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one
PubChem CID97132590
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one
SMILESC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N(CCc2cn[nH]c2)C1
InChIInChI=1S/C19H23N3O3/c1-19(9-14-2-3-16-17(8-14)25-13-24-16)6-4-18(23)22(12-19)7-5-15-10-20-21-11-15/h2-3,8,10-11H,4-7,9,12-13H2,1H3,(H,20,21)/t19-/m0/s1
InChIKeyPPJCDZWDGACKEE-IBGZPJMESA-N
XLogP2.55
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-(2-pyrazin-2-ylethyl)piperidin-2-one
CID 70749750
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-5-methylpiperidin-2-one
CID 97124395
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
CID 97132146
5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
CID 70707382
5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methylpiperidin-2-one
CID 70731819
5-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]pentanoic acid
CID 70710181
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one
CID 97135465
4-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N,N-dimethylbutanamide
CID 70727885
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one
CID 97125961
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-2-one
CID 97131675
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-5-methylpiperidin-2-one
CID 97142380
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-5-methylpiperidin-2-one
CID 97137983

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one?
The IUPAC name of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one (CID 97132590) is (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one.
What is the SMILES notation for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one?
The canonical SMILES for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one is C[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N(CCc2cn[nH]c2)C1.
What is the InChIKey of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one?
The InChIKey is PPJCDZWDGACKEE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23N3O3/c1-19(9-14-2-3-16-17(8-14)25-13-24-16)6-4-18(23)22(12-19)7-5-15-10-20-21-11-15/h2-3,8,10-11H,4-7,9,12-13H2,1H3,(H,20,21)/t19-/m0/s1.
What are the key properties of (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one?
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one has a molecular weight of 341.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1H-pyrazol-4-yl)ethyl]piperidin-2-one is sourced from PubChem (CID 97132590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).