2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

C16H17N3O5 — CID 50980967

IUPAC2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
SMILESCc1n[nH]c(C)c1C(NC(=O)c1cccc2c1OCCO2)C(=O)O
InChIInChI=1S/C16H17N3O5/c1-8-12(9(2)19-18-8)13(16(21)22)17-15(20)10-4-3-5-11-14(10)24-7-6-23-11/h3-5,13H,6-7H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyNIGRAKGKCMGERA-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.35
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid (PubChem CID 50980967) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
PubChem CID50980967
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
SMILESCc1n[nH]c(C)c1C(NC(=O)c1cccc2c1OCCO2)C(=O)O
InChIInChI=1S/C16H17N3O5/c1-8-12(9(2)19-18-8)13(16(21)22)17-15(20)10-4-3-5-11-14(10)24-7-6-23-11/h3-5,13H,6-7H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyNIGRAKGKCMGERA-UHFFFAOYSA-N
XLogP1.35
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid
CID 54991570
(2S)-2-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95218140
(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid
CID 61136399
(2R)-2-(1,3-benzodioxole-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95216398
2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-hydroxypropanoic acid
CID 43614580
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(quinoline-4-carbonylamino)acetic acid
CID 95189770
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]acetic acid
CID 50980348
2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 50977840
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid
CID 95204371
N-[(2R)-1-amino-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 95339712
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(1H-indazole-3-carbonylamino)acetic acid
CID 95207525
(2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95209759

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid (CID 50980967) is 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid is Cc1n[nH]c(C)c1C(NC(=O)c1cccc2c1OCCO2)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The InChIKey is NIGRAKGKCMGERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-8-12(9(2)19-18-8)13(16(21)22)17-15(20)10-4-3-5-11-14(10)24-7-6-23-11/h3-5,13H,6-7H2,1-2H3,(H,17,20)(H,18,19)(H,21,22).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid has a molecular weight of 331.33 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid is sourced from PubChem (CID 50980967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).