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

C15H15N3O5 — CID 95216398

IUPAC(2R)-2-(1,3-benzodioxole-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
SMILESCc1n[nH]c(C)c1[C@@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C15H15N3O5/c1-7-12(8(2)18-17-7)13(15(20)21)16-14(19)9-3-4-10-11(5-9)23-6-22-10/h3-5,13H,6H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t13-/m1/s1
InChIKeyNBJSLKRRXQZBNE-CYBMUJFWSA-N
MW317.30 g/mol
LogP1.31
Rot. Bonds4

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

(2R)-2-(1,3-benzodioxole-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid (PubChem CID 95216398) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is (2R)-2-(1,3-benzodioxole-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-(1,3-benzodioxole-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
PubChem CID95216398
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name(2R)-2-(1,3-benzodioxole-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
SMILESCc1n[nH]c(C)c1[C@@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C15H15N3O5/c1-7-12(8(2)18-17-7)13(15(20)21)16-14(19)9-3-4-10-11(5-9)23-6-22-10/h3-5,13H,6H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t13-/m1/s1
InChIKeyNBJSLKRRXQZBNE-CYBMUJFWSA-N
XLogP1.31
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(1,3-benzodioxole-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide
CID 43399101
2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 50980967
N-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 95219990
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 92750043
N-[(1R)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 136728385
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]acetic acid
CID 50952889
2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
CID 16770821
N-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 60911386
N-(1-piperidin-4-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 43523228
N-[(1R)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51464805
(2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid
CID 30050555
(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
CID 120693687

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzodioxole-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The IUPAC name of (2R)-2-(1,3-benzodioxole-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid (CID 95216398) is (2R)-2-(1,3-benzodioxole-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid.
What is the SMILES notation for (2R)-2-(1,3-benzodioxole-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The canonical SMILES for (2R)-2-(1,3-benzodioxole-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid is Cc1n[nH]c(C)c1[C@@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of (2R)-2-(1,3-benzodioxole-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The InChIKey is NBJSLKRRXQZBNE-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-7-12(8(2)18-17-7)13(15(20)21)16-14(19)9-3-4-10-11(5-9)23-6-22-10/h3-5,13H,6H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzodioxole-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
(2R)-2-(1,3-benzodioxole-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid has a molecular weight of 317.30 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzodioxole-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid is sourced from PubChem (CID 95216398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).