N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

C17H21N3O3 — CID 100671028

IUPACN-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
SMILESCc1n[nH]c(C)c1CC(=O)NC(C)(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N3O3/c1-10-13(11(2)20-19-10)8-16(21)18-17(3,4)12-5-6-14-15(7-12)23-9-22-14/h5-7H,8-9H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyLSGDRCBKPLCITM-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.35
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide (PubChem CID 100671028) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
PubChem CID100671028
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
SMILESCc1n[nH]c(C)c1CC(=O)NC(C)(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N3O3/c1-10-13(11(2)20-19-10)8-16(21)18-17(3,4)12-5-6-14-15(7-12)23-9-22-14/h5-7H,8-9H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyLSGDRCBKPLCITM-UHFFFAOYSA-N
XLogP2.35
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3,4,4-trimethylpentanamide
CID 86901342
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2S)-2-phenylbutan-2-yl]acetamide
CID 100671479
N-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide
CID 43399101
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 47087356
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea
CID 47087353
1-(1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
CID 113216884
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43644780
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 92750043
3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
CID 115594806
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 51100406

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide (CID 100671028) is N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide is Cc1n[nH]c(C)c1CC(=O)NC(C)(C)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide?
The InChIKey is LSGDRCBKPLCITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-10-13(11(2)20-19-10)8-16(21)18-17(3,4)12-5-6-14-15(7-12)23-9-22-14/h5-7H,8-9H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide?
N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide has a molecular weight of 315.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide is sourced from PubChem (CID 100671028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).