[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone

C18H21N3O5 — CID 45238640

IUPAC[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc(COc2ccc3c(c2)OCO3)[nH]n1)N1CCCC(CO)C1
InChIInChI=1S/C18H21N3O5/c22-9-12-2-1-5-21(8-12)18(23)15-6-13(19-20-15)10-24-14-3-4-16-17(7-14)26-11-25-16/h3-4,6-7,12,22H,1-2,5,8-11H2,(H,19,20)
InChIKeyNMLUSJFKXGLRRC-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.56
Rot. Bonds5

About [5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone

[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 45238640) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID45238640
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc(COc2ccc3c(c2)OCO3)[nH]n1)N1CCCC(CO)C1
InChIInChI=1S/C18H21N3O5/c22-9-12-2-1-5-21(8-12)18(23)15-6-13(19-20-15)10-24-14-3-4-16-17(7-14)26-11-25-16/h3-4,6-7,12,22H,1-2,5,8-11H2,(H,19,20)
InChIKeyNMLUSJFKXGLRRC-UHFFFAOYSA-N
XLogP1.56
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[(3R)-3-ethylpiperazin-1-yl]methanone
CID 95207006
[3-(morpholin-4-ylmethyl)piperidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone
CID 45174429
(3S)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one
CID 95195208
(3R)-4-[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one
CID 95195206
[5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-(3-methoxypiperidin-1-yl)methanone
CID 45191198
[3-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 110900803
2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone
CID 6458739
[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(3-phenylpiperidin-1-yl)methanone
CID 45204572
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 86313906
[3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 56879058
N-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84529504
(3-aminopiperidin-1-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 119381090

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone (CID 45238640) is [5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone is O=C(c1cc(COc2ccc3c(c2)OCO3)[nH]n1)N1CCCC(CO)C1.
What is the InChIKey of [5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is NMLUSJFKXGLRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c22-9-12-2-1-5-21(8-12)18(23)15-6-13(19-20-15)10-24-14-3-4-16-17(7-14)26-11-25-16/h3-4,6-7,12,22H,1-2,5,8-11H2,(H,19,20).
What are the key properties of [5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
[5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 359.38 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yloxymethyl)-1H-pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 45238640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).