(2R,3S)-2-methyl-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H20N4O3 — CID 52537582

IUPAC(2R,3S)-2-methyl-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccn(CCc2ccccn2)n1
InChIInChI=1S/C20H20N4O3/c1-14-19(27-17-8-3-2-7-16(17)26-14)20(25)22-18-10-13-24(23-18)12-9-15-6-4-5-11-21-15/h2-8,10-11,13-14,19H,9,12H2,1H3,(H,22,23,25)/t14-,19+/m1/s1
InChIKeyDIPRLLHAQJGNPK-KUHUBIRLSA-N
MW364.41 g/mol
LogP2.69
Rot. Bonds5

About (2R,3S)-2-methyl-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2R,3S)-2-methyl-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 52537582) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is (2R,3S)-2-methyl-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-methyl-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID52537582
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name(2R,3S)-2-methyl-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccn(CCc2ccccn2)n1
InChIInChI=1S/C20H20N4O3/c1-14-19(27-17-8-3-2-7-16(17)26-14)20(25)22-18-10-13-24(23-18)12-9-15-6-4-5-11-21-15/h2-8,10-11,13-14,19H,9,12H2,1H3,(H,22,23,25)/t14-,19+/m1/s1
InChIKeyDIPRLLHAQJGNPK-KUHUBIRLSA-N
XLogP2.69
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 95141743
methyl 4-[[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]carbamoyl]benzoate
CID 49496908
(3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94811681
2-(4-ethylphenoxy)-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]acetamide
CID 47088292
(2S,3S)-2-methyl-N-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30008379
(2S,3R)-2-methyl-N-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30008387
2,4-dichloro-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]benzamide
CID 49497172
(2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95156221
2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 63819901
2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 121049318
(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479
(2S,3S)-N-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97106660

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2R,3S)-2-methyl-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 52537582) is (2R,3S)-2-methyl-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-methyl-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2R,3S)-2-methyl-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccn(CCc2ccccn2)n1.
What is the InChIKey of (2R,3S)-2-methyl-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is DIPRLLHAQJGNPK-KUHUBIRLSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-14-19(27-17-8-3-2-7-16(17)26-14)20(25)22-18-10-13-24(23-18)12-9-15-6-4-5-11-21-15/h2-8,10-11,13-14,19H,9,12H2,1H3,(H,22,23,25)/t14-,19+/m1/s1.
What are the key properties of (2R,3S)-2-methyl-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2R,3S)-2-methyl-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 364.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-N-[1-(2-pyridin-2-ylethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 52537582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).