N-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazole-3-carboxamide

C14H15N3O3 — CID 6467973

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H15N3O3/c1-2-17-6-5-11(16-17)14(18)15-8-10-3-4-12-13(7-10)20-9-19-12/h3-7H,2,8-9H2,1H3,(H,15,18)
InChIKeyBWWADCJKRFHDLE-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.56
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazole-3-carboxamide (PubChem CID 6467973) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazole-3-carboxamide
PubChem CID6467973
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H15N3O3/c1-2-17-6-5-11(16-17)14(18)15-8-10-3-4-12-13(7-10)20-9-19-12/h3-7H,2,8-9H2,1H3,(H,15,18)
InChIKeyBWWADCJKRFHDLE-UHFFFAOYSA-N
XLogP1.56
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.56
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)-1-ethylpyrazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazole-3-carboxamide (CID 6467973) is N-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazole-3-carboxamide is CCn1ccc(C(=O)NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazole-3-carboxamide?
The InChIKey is BWWADCJKRFHDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-2-17-6-5-11(16-17)14(18)15-8-10-3-4-12-13(7-10)20-9-19-12/h3-7H,2,8-9H2,1H3,(H,15,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazole-3-carboxamide has a molecular weight of 273.29 g/mol, XLogP of 1.56, 4 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)-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 6467973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).