3-tert-butyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazole-4-carboxamide

C21H27N3O3 — CID 136544379

About 3-tert-butyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazole-4-carboxamide

3-tert-butyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazole-4-carboxamide (PubChem CID 136544379) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-tert-butyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazole-4-carboxamide
• PubChem CID: 136544379
• Molecular Formula: C21H27N3O3
• Molecular Weight: 369.47 g/mol
• Exact Mass: 369.21
• IUPAC Name: 3-tert-butyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazole-4-carboxamide
• SMILES: Cn1cc(C(=O)NC(c2ccc3c(c2)OCCO3)C2CC2)c(C(C)(C)C)n1
• InChI: InChI=1S/C21H27N3O3/c1-21(2,3)19-15(12-24(4)23-19)20(25)22-18(13-5-6-13)14-7-8-16-17(11-14)27-10-9-26-16/h7-8,11-13,18H,5-6,9-10H2,1-4H3,(H,22,25)
• InChIKey: HDBRFFWZNXTKRK-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.47
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazole-4-carboxamide?

The IUPAC name of 3-tert-butyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazole-4-carboxamide (CID 136544379) is 3-tert-butyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NC(c2ccc3c(c2)OCCO3)C2CC2)c(C(C)(C)C)n1.

What is the InChIKey of 3-tert-butyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazole-4-carboxamide?

The InChIKey is HDBRFFWZNXTKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-21(2,3)19-15(12-24(4)23-19)20(25)22-18(13-5-6-13)14-7-8-16-17(11-14)27-10-9-26-16/h7-8,11-13,18H,5-6,9-10H2,1-4H3,(H,22,25).

What are the key properties of 3-tert-butyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazole-4-carboxamide?

3-tert-butyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 136544379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).