(4S)-N-(1-ethyl-5-methylpyrazol-3-yl)-4H-1,3-benzodioxine-4-carboxamide

C15H17N3O3 — CID 51496451

IUPAC(4S)-N-(1-ethyl-5-methylpyrazol-3-yl)-4H-1,3-benzodioxine-4-carboxamide
SMILESCCn1nc(NC(=O)[C@H]2OCOc3ccccc32)cc1C
InChIInChI=1S/C15H17N3O3/c1-3-18-10(2)8-13(17-18)16-15(19)14-11-6-4-5-7-12(11)20-9-21-14/h4-8,14H,3,9H2,1-2H3,(H,16,17,19)/t14-/m0/s1
InChIKeyMQFLBTBYERPQDD-AWEZNQCLSA-N
MW287.32 g/mol
LogP2.26
Rot. Bonds3

About (4S)-N-(1-ethyl-5-methylpyrazol-3-yl)-4H-1,3-benzodioxine-4-carboxamide

(4S)-N-(1-ethyl-5-methylpyrazol-3-yl)-4H-1,3-benzodioxine-4-carboxamide (PubChem CID 51496451) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (4S)-N-(1-ethyl-5-methylpyrazol-3-yl)-4H-1,3-benzodioxine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(1-ethyl-5-methylpyrazol-3-yl)-4H-1,3-benzodioxine-4-carboxamide
PubChem CID51496451
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(4S)-N-(1-ethyl-5-methylpyrazol-3-yl)-4H-1,3-benzodioxine-4-carboxamide
SMILESCCn1nc(NC(=O)[C@H]2OCOc3ccccc32)cc1C
InChIInChI=1S/C15H17N3O3/c1-3-18-10(2)8-13(17-18)16-15(19)14-11-6-4-5-7-12(11)20-9-21-14/h4-8,14H,3,9H2,1-2H3,(H,16,17,19)/t14-/m0/s1
InChIKeyMQFLBTBYERPQDD-AWEZNQCLSA-N
XLogP2.26
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-4H-1,3-benzodioxine-4-carboxamide
CID 46963583
(4S)-N-[[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide
CID 51871892
5-ethyl-N-(1-ethyl-5-methylpyrazol-3-yl)thiophene-3-carboxamide
CID 19617153
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 106600644
(4S)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide
CID 51498165
(4S)-N-[1-(4-methoxyphenyl)cyclohexyl]-4H-1,3-benzodioxine-4-carboxamide
CID 51498175
N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 138008983
3-N,5-N-bis(1-ethyl-5-methylpyrazol-3-yl)-1-methylpyrazole-3,5-dicarboxamide
CID 29097386
N-(1-ethyl-5-methylpyrazol-3-yl)-3-methoxy-1-phenylpyrazole-5-carboxamide
CID 100830430
3-(4-methoxyphenyl)-N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491627
N-(5-bromo-6-methyl-2-pyridinyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 79041186
(4S)-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide
CID 51709316

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(1-ethyl-5-methylpyrazol-3-yl)-4H-1,3-benzodioxine-4-carboxamide?
The IUPAC name of (4S)-N-(1-ethyl-5-methylpyrazol-3-yl)-4H-1,3-benzodioxine-4-carboxamide (CID 51496451) is (4S)-N-(1-ethyl-5-methylpyrazol-3-yl)-4H-1,3-benzodioxine-4-carboxamide.
What is the SMILES notation for (4S)-N-(1-ethyl-5-methylpyrazol-3-yl)-4H-1,3-benzodioxine-4-carboxamide?
The canonical SMILES for (4S)-N-(1-ethyl-5-methylpyrazol-3-yl)-4H-1,3-benzodioxine-4-carboxamide is CCn1nc(NC(=O)[C@H]2OCOc3ccccc32)cc1C.
What is the InChIKey of (4S)-N-(1-ethyl-5-methylpyrazol-3-yl)-4H-1,3-benzodioxine-4-carboxamide?
The InChIKey is MQFLBTBYERPQDD-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-3-18-10(2)8-13(17-18)16-15(19)14-11-6-4-5-7-12(11)20-9-21-14/h4-8,14H,3,9H2,1-2H3,(H,16,17,19)/t14-/m0/s1.
What are the key properties of (4S)-N-(1-ethyl-5-methylpyrazol-3-yl)-4H-1,3-benzodioxine-4-carboxamide?
(4S)-N-(1-ethyl-5-methylpyrazol-3-yl)-4H-1,3-benzodioxine-4-carboxamide has a molecular weight of 287.32 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(1-ethyl-5-methylpyrazol-3-yl)-4H-1,3-benzodioxine-4-carboxamide is sourced from PubChem (CID 51496451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).