4-(2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonylamino)-N,N,1,5-tetramethylpyrazole-3-carboxamide

C17H22N4O4 — CID 110280670

IUPAC4-(2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonylamino)-N,N,1,5-tetramethylpyrazole-3-carboxamide
SMILESCc1c(NC(=O)C2COC3C=CC=CC3O2)c(C(=O)N(C)C)nn1C
InChIInChI=1S/C17H22N4O4/c1-10-14(15(19-21(10)4)17(23)20(2)3)18-16(22)13-9-24-11-7-5-6-8-12(11)25-13/h5-8,11-13H,9H2,1-4H3,(H,18,22)
InChIKeyAFWVHTQBUOLUFF-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.65
Rot. Bonds3

About 4-(2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonylamino)-N,N,1,5-tetramethylpyrazole-3-carboxamide

4-(2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonylamino)-N,N,1,5-tetramethylpyrazole-3-carboxamide (PubChem CID 110280670) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-(2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonylamino)-N,N,1,5-tetramethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-(2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonylamino)-N,N,1,5-tetramethylpyrazole-3-carboxamide
PubChem CID110280670
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name4-(2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonylamino)-N,N,1,5-tetramethylpyrazole-3-carboxamide
SMILESCc1c(NC(=O)C2COC3C=CC=CC3O2)c(C(=O)N(C)C)nn1C
InChIInChI=1S/C17H22N4O4/c1-10-14(15(19-21(10)4)17(23)20(2)3)18-16(22)13-9-24-11-7-5-6-8-12(11)25-13/h5-8,11-13H,9H2,1-4H3,(H,18,22)
InChIKeyAFWVHTQBUOLUFF-UHFFFAOYSA-N
XLogP0.65
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetamido-N,N,1,5-tetramethylpyrazole-3-carboxamide
CID 95748088
3-(4-chlorophenyl)-N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-4-methyl-5-oxomorpholine-2-carboxamide
CID 110280685
4-[[5-(cyclopropanecarbonylamino)-1-methylpyrazole-3-carbonyl]amino]-N,N,1,5-tetramethylpyrazole-3-carboxamide
CID 95747925
4-[(3,5-dichlorobenzoyl)amino]-N,N,1,5-tetramethylpyrazole-3-carboxamide
CID 95748095
N,N,1,5-tetramethyl-4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pyrazole-3-carboxamide
CID 95747977
methyl 1,5-dimethyl-4-(oxolane-2-carbonylamino)pyrazole-3-carboxylate
CID 110280743
4-[(3,6-dimethyl-1-benzofuran-2-carbonyl)amino]-N,N,1,5-tetramethylpyrazole-3-carboxamide
CID 95747890
4-[(3-fluorophenyl)carbamoylamino]-N,N,1,5-tetramethylpyrazole-3-carboxamide
CID 75538640
N,N,1,5-tetramethyl-4-(propan-2-ylsulfonylamino)pyrazole-3-carboxamide
CID 95748007
(2R,5S)-5-[(1,3,5-trimethylpyrazol-4-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102944490
N,N,1,5-tetramethyl-4-[(2-naphthalen-2-yloxyacetyl)amino]pyrazole-3-carboxamide
CID 95747777
N,N,1,5-tetramethyl-4-[[2-(2-methylphenoxy)acetyl]amino]pyrazole-3-carboxamide
CID 95747763

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonylamino)-N,N,1,5-tetramethylpyrazole-3-carboxamide?
The IUPAC name of 4-(2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonylamino)-N,N,1,5-tetramethylpyrazole-3-carboxamide (CID 110280670) is 4-(2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonylamino)-N,N,1,5-tetramethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-(2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonylamino)-N,N,1,5-tetramethylpyrazole-3-carboxamide?
The canonical SMILES for 4-(2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonylamino)-N,N,1,5-tetramethylpyrazole-3-carboxamide is Cc1c(NC(=O)C2COC3C=CC=CC3O2)c(C(=O)N(C)C)nn1C.
What is the InChIKey of 4-(2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonylamino)-N,N,1,5-tetramethylpyrazole-3-carboxamide?
The InChIKey is AFWVHTQBUOLUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-10-14(15(19-21(10)4)17(23)20(2)3)18-16(22)13-9-24-11-7-5-6-8-12(11)25-13/h5-8,11-13H,9H2,1-4H3,(H,18,22).
What are the key properties of 4-(2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonylamino)-N,N,1,5-tetramethylpyrazole-3-carboxamide?
4-(2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonylamino)-N,N,1,5-tetramethylpyrazole-3-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carbonylamino)-N,N,1,5-tetramethylpyrazole-3-carboxamide is sourced from PubChem (CID 110280670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).