N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide

C16H19N3O3 — CID 99637167

IUPACN-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCC[C@@]1(C)Oc2ccc(NC(=O)Cc3cc(C)[nH]n3)cc2O1
InChIInChI=1S/C16H19N3O3/c1-4-16(3)21-13-6-5-11(8-14(13)22-16)17-15(20)9-12-7-10(2)18-19-12/h5-8H,4,9H2,1-3H3,(H,17,20)(H,18,19)/t16-/m0/s1
InChIKeyJSIGIODDBDFWFM-INIZCTEOSA-N
MW301.35 g/mol
LogP2.80
Rot. Bonds4

About N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide

N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide (PubChem CID 99637167) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide
PubChem CID99637167
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC NameN-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCC[C@@]1(C)Oc2ccc(NC(=O)Cc3cc(C)[nH]n3)cc2O1
InChIInChI=1S/C16H19N3O3/c1-4-16(3)21-13-6-5-11(8-14(13)22-16)17-15(20)9-12-7-10(2)18-19-12/h5-8H,4,9H2,1-3H3,(H,17,20)(H,18,19)/t16-/m0/s1
InChIKeyJSIGIODDBDFWFM-INIZCTEOSA-N
XLogP2.80
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2H-benzotriazol-5-yl)-2-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 71918400
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]propanamide
CID 99637184
N-(3-fluorophenyl)-2-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 110862703
N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-5-methyl-1,3-oxazole-4-carboxamide
CID 99637145
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 75435747
N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-(4-methylpyrazol-1-yl)propanamide
CID 99637161
2-(5-methyl-1H-pyrazol-3-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 71922145
N-(2,4-dimethylphenyl)-2-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 110857186
2-(5-methyl-1H-pyrazol-3-yl)-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)acetamide
CID 75441927
5-cyano-N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-1H-pyrrole-3-carboxamide
CID 99637176
N-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-3,4,5-trimethoxybenzamide
CID 16766246
N-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide
CID 2975835

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide?
The IUPAC name of N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide (CID 99637167) is N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide.
What is the SMILES notation for N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide?
The canonical SMILES for N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide is CC[C@@]1(C)Oc2ccc(NC(=O)Cc3cc(C)[nH]n3)cc2O1.
What is the InChIKey of N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide?
The InChIKey is JSIGIODDBDFWFM-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-4-16(3)21-13-6-5-11(8-14(13)22-16)17-15(20)9-12-7-10(2)18-19-12/h5-8H,4,9H2,1-3H3,(H,17,20)(H,18,19)/t16-/m0/s1.
What are the key properties of N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide?
N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide has a molecular weight of 301.35 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide is sourced from PubChem (CID 99637167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).