2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C15H16ClN3O3 — CID 681651

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1Cl
InChIInChI=1S/C15H16ClN3O3/c1-9-15(16)10(2)19(18-9)8-14(20)17-11-3-4-12-13(7-11)22-6-5-21-12/h3-4,7H,5-6,8H2,1-2H3,(H,17,20)
InChIKeyKCYGRCJBASWWMJ-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.56
Rot. Bonds3

About 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 681651) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID681651
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1Cl
InChIInChI=1S/C15H16ClN3O3/c1-9-15(16)10(2)19(18-9)8-14(20)17-11-3-4-12-13(7-11)22-6-5-21-12/h3-4,7H,5-6,8H2,1-2H3,(H,17,20)
InChIKeyKCYGRCJBASWWMJ-UHFFFAOYSA-N
XLogP2.56
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 681651) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is Cc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is KCYGRCJBASWWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-9-15(16)10(2)19(18-9)8-14(20)17-11-3-4-12-13(7-11)22-6-5-21-12/h3-4,7H,5-6,8H2,1-2H3,(H,17,20).
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 321.76 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 681651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).