N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methylpyrazole-4-carboxamide

C15H17N3O3 — CID 35763955

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1
InChIInChI=1S/C15H17N3O3/c1-3-18-8-12(10(2)17-18)15(19)16-7-11-4-5-13-14(6-11)21-9-20-13/h4-6,8H,3,7,9H2,1-2H3,(H,16,19)
InChIKeyXXGQXGQDIALCCH-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.87
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methylpyrazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methylpyrazole-4-carboxamide (PubChem CID 35763955) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methylpyrazole-4-carboxamide
PubChem CID35763955
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1
InChIInChI=1S/C15H17N3O3/c1-3-18-8-12(10(2)17-18)15(19)16-7-11-4-5-13-14(6-11)21-9-20-13/h4-6,8H,3,7,9H2,1-2H3,(H,16,19)
InChIKeyXXGQXGQDIALCCH-UHFFFAOYSA-N
XLogP1.87
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-ethylpyrazole-3-carboxamide
CID 35763960
N-(1,3-benzodioxol-5-ylmethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 5154058
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 110691869
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethylquinoline-3-carboxamide
CID 51283562
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 30131932
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 715476
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-methylpyridine-3-carboxamide
CID 81228237
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethylquinoline-4-carboxamide
CID 18076214
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2-oxazole-3-carboxamide
CID 110851669
N-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide
CID 110691382
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethylfuran-2-carboxamide
CID 110697623
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methylpyrazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methylpyrazole-4-carboxamide (CID 35763955) is N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methylpyrazole-4-carboxamide is CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methylpyrazole-4-carboxamide?
The InChIKey is XXGQXGQDIALCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-3-18-8-12(10(2)17-18)15(19)16-7-11-4-5-13-14(6-11)21-9-20-13/h4-6,8H,3,7,9H2,1-2H3,(H,16,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methylpyrazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methylpyrazole-4-carboxamide has a molecular weight of 287.32 g/mol, XLogP of 1.87, 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-ethyl-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 35763955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).