5-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C16H19N3O4 — CID 38610936

IUPAC5-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)N[C@@H](C)Cn2cccn2)cc2c1OCCO2
InChIInChI=1S/C16H19N3O4/c1-11(10-19-5-3-4-17-19)18-16(20)12-8-13(21-2)15-14(9-12)22-6-7-23-15/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,18,20)/t11-/m0/s1
InChIKeyZFBZWACKVAGWAO-NSHDSACASA-N
MW317.35 g/mol
LogP1.48
Rot. Bonds5

About 5-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 38610936) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 5-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID38610936
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name5-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)N[C@@H](C)Cn2cccn2)cc2c1OCCO2
InChIInChI=1S/C16H19N3O4/c1-11(10-19-5-3-4-17-19)18-16(20)12-8-13(21-2)15-14(9-12)22-6-7-23-15/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,18,20)/t11-/m0/s1
InChIKeyZFBZWACKVAGWAO-NSHDSACASA-N
XLogP1.48
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
3-ethoxy-4-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]benzamide
CID 38607050
N-(3,3-dimethylbutan-2-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56805258
5-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27787649
3,5-dihydroxy-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 103891981
5-methoxy-N-(4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 39460731
(2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid
CID 45339783
2-[3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 119231121
5-methoxy-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 35235568
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066999
N-[2-(ethylamino)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119509241
5-methoxy-N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9273653

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 38610936) is 5-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)N[C@@H](C)Cn2cccn2)cc2c1OCCO2.
What is the InChIKey of 5-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is ZFBZWACKVAGWAO-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N3O4/c1-11(10-19-5-3-4-17-19)18-16(20)12-8-13(21-2)15-14(9-12)22-6-7-23-15/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,18,20)/t11-/m0/s1.
What are the key properties of 5-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 317.35 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 38610936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).