[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone

C19H22ClN3O3 — CID 97143767

IUPAC[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
SMILESCn1ncc(Cl)c1C(=O)N1CCC[C@@](C)(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C19H22ClN3O3/c1-19(9-13-4-5-15-16(8-13)26-12-25-15)6-3-7-23(11-19)18(24)17-14(20)10-21-22(17)2/h4-5,8,10H,3,6-7,9,11-12H2,1-2H3/t19-/m0/s1
InChIKeyVNDSOAJLFGDTOH-IBGZPJMESA-N
MW375.86 g/mol
LogP3.29
Rot. Bonds3

About [(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone

[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone (PubChem CID 97143767) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
PubChem CID97143767
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
SMILESCn1ncc(Cl)c1C(=O)N1CCC[C@@](C)(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C19H22ClN3O3/c1-19(9-13-4-5-15-16(8-13)26-12-25-15)6-3-7-23(11-19)18(24)17-14(20)10-21-22(17)2/h4-5,8,10H,3,6-7,9,11-12H2,1-2H3/t19-/m0/s1
InChIKeyVNDSOAJLFGDTOH-IBGZPJMESA-N
XLogP3.29
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-3-yl)methanone
CID 72849497
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(5-chloro-3-pyridinyl)methanone
CID 97268263
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 72853989
1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 72879323
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 72855672
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 97285128
5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
CID 97152634
4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one
CID 72858795
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 72842923
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 72877054
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 72856102
[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 97271507

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone?
The IUPAC name of [(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone (CID 97143767) is [(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for [(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for [(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone is Cn1ncc(Cl)c1C(=O)N1CCC[C@@](C)(Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of [(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone?
The InChIKey is VNDSOAJLFGDTOH-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-19(9-13-4-5-15-16(8-13)26-12-25-15)6-3-7-23(11-19)18(24)17-14(20)10-21-22(17)2/h4-5,8,10H,3,6-7,9,11-12H2,1-2H3/t19-/m0/s1.
What are the key properties of [(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone?
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone has a molecular weight of 375.86 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 97143767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).