N-(1,3-benzodioxol-5-ylmethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide

C17H21N3O3 — CID 2811299

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N3O3/c1-17(2,3)15-8-12(20(4)19-15)16(21)18-9-11-5-6-13-14(7-11)23-10-22-13/h5-8H,9-10H2,1-4H3,(H,18,21)
InChIKeyLQTBOIYOCZXDKT-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.38
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide (PubChem CID 2811299) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide
PubChem CID2811299
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N3O3/c1-17(2,3)15-8-12(20(4)19-15)16(21)18-9-11-5-6-13-14(7-11)23-10-22-13/h5-8H,9-10H2,1-4H3,(H,18,21)
InChIKeyLQTBOIYOCZXDKT-UHFFFAOYSA-N
XLogP2.38
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide (CID 2811299) is N-(1,3-benzodioxol-5-ylmethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The InChIKey is LQTBOIYOCZXDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-17(2,3)15-8-12(20(4)19-15)16(21)18-9-11-5-6-13-14(7-11)23-10-22-13/h5-8H,9-10H2,1-4H3,(H,18,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 2811299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).