2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide

C14H14ClN3O3 — CID 60519291

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCc1cc(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)n[nH]1
InChIInChI=1S/C14H14ClN3O3/c1-8-4-12(18-17-8)16-13(19)7-9-5-10(15)14-11(6-9)20-2-3-21-14/h4-6H,2-3,7H2,1H3,(H2,16,17,18,19)
InChIKeyPKFPHGKETDJFQD-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.32
Rot. Bonds3

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide (PubChem CID 60519291) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
PubChem CID60519291
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCc1cc(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)n[nH]1
InChIInChI=1S/C14H14ClN3O3/c1-8-4-12(18-17-8)16-13(19)7-9-5-10(15)14-11(6-9)20-2-3-21-14/h4-6H,2-3,7H2,1H3,(H2,16,17,18,19)
InChIKeyPKFPHGKETDJFQD-UHFFFAOYSA-N
XLogP2.32
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylphenyl)acetamide
CID 51276762
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)acetamide
CID 154738725
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17406849
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 92752487
N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 31947484
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-propylpyrazol-3-yl)acetamide
CID 38994894
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 17407194
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119506485
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 55480759
2-[1-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]cyclobutyl]acetic acid
CID 119217935

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide (CID 60519291) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide is Cc1cc(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)n[nH]1.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The InChIKey is PKFPHGKETDJFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-8-4-12(18-17-8)16-13(19)7-9-5-10(15)14-11(6-9)20-2-3-21-14/h4-6H,2-3,7H2,1H3,(H2,16,17,18,19).
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide has a molecular weight of 307.74 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide is sourced from PubChem (CID 60519291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).