N-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H19N3O4 — CID 2969174

IUPACN-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc(C)n(C(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)n1
InChIInChI=1S/C21H19N3O4/c1-13-11-14(2)24(23-13)21(26)15-7-9-16(10-8-15)22-20(25)19-12-27-17-5-3-4-6-18(17)28-19/h3-11,19H,12H2,1-2H3,(H,22,25)
InChIKeyKMLJFXVJUCONBM-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.97
Rot. Bonds3

About N-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2969174) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2969174
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC NameN-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc(C)n(C(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)n1
InChIInChI=1S/C21H19N3O4/c1-13-11-14(2)24(23-13)21(26)15-7-9-16(10-8-15)22-20(25)19-12-27-17-5-3-4-6-18(17)28-19/h3-11,19H,12H2,1-2H3,(H,22,25)
InChIKeyKMLJFXVJUCONBM-UHFFFAOYSA-N
XLogP2.97
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2969174) is N-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cc(C)n(C(=O)c2ccc(NC(=O)C3COc4ccccc4O3)cc2)n1.
What is the InChIKey of N-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is KMLJFXVJUCONBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-13-11-14(2)24(23-13)21(26)15-7-9-16(10-8-15)22-20(25)19-12-27-17-5-3-4-6-18(17)28-19/h3-11,19H,12H2,1-2H3,(H,22,25).
What are the key properties of N-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2969174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).