1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrazole-3-carboxamide

C17H21N3O3 — CID 2815847

IUPAC1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)OCCO3)nn1C(C)(C)C
InChIInChI=1S/C17H21N3O3/c1-11-9-13(19-20(11)17(2,3)4)16(21)18-12-5-6-14-15(10-12)23-8-7-22-14/h5-6,9-10H,7-8H2,1-4H3,(H,18,21)
InChIKeyDMXNQEWPPDGKGK-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.97
Rot. Bonds2

About 1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrazole-3-carboxamide

1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrazole-3-carboxamide (PubChem CID 2815847) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrazole-3-carboxamide
PubChem CID2815847
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)OCCO3)nn1C(C)(C)C
InChIInChI=1S/C17H21N3O3/c1-11-9-13(19-20(11)17(2,3)4)16(21)18-12-5-6-14-15(10-12)23-8-7-22-14/h5-6,9-10H,7-8H2,1-4H3,(H,18,21)
InChIKeyDMXNQEWPPDGKGK-UHFFFAOYSA-N
XLogP2.97
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrazole-3-carboxamide (CID 2815847) is 1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrazole-3-carboxamide?
The InChIKey is DMXNQEWPPDGKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-9-13(19-20(11)17(2,3)4)16(21)18-12-5-6-14-15(10-12)23-8-7-22-14/h5-6,9-10H,7-8H2,1-4H3,(H,18,21).
What are the key properties of 1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrazole-3-carboxamide?
1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrazole-3-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 2815847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).