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

C13H13N3O3 — CID 17126430

IUPACN-(1,3-benzodioxol-5-yl)-1-ethylpyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H13N3O3/c1-2-16-6-5-10(15-16)13(17)14-9-3-4-11-12(7-9)19-8-18-11/h3-7H,2,8H2,1H3,(H,14,17)
InChIKeyBFIPFKBWQBSXAC-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.88
Rot. Bonds3

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

N-(1,3-benzodioxol-5-yl)-1-ethylpyrazole-3-carboxamide (PubChem CID 17126430) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-ethylpyrazole-3-carboxamide
PubChem CID17126430
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-ethylpyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H13N3O3/c1-2-16-6-5-10(15-16)13(17)14-9-3-4-11-12(7-9)19-8-18-11/h3-7H,2,8H2,1H3,(H,14,17)
InChIKeyBFIPFKBWQBSXAC-UHFFFAOYSA-N
XLogP1.88
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazole-3-carboxamide
CID 11837959
N-(benzo[d][1,3]dioxol-5-yl)picolinamide
CID 738280
1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitro-1H-pyrazole-3-carboxamide
CID 5296155
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 5296270
N-(1,3-benzodioxol-5-yl)-3-pyrazol-1-ylpropanamide
CID 24790928
N-(2H-1,3-Benzodioxol-5-YL)-3-(3,5-dimethyl-1H-pyrazol-1-YL)butanamide
CID 24792833
4-bromo-N-(3-methoxyphenyl)-1-methyl-1H-pyrazole-3-carboxamide
CID 708257
N-(3-methoxyphenyl)-1-methyl-1H-pyrazole-3-carboxamide
CID 903366
4-Chloro-N-(3,4-dimethoxyphenyl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 1511740
N-(1,3-benzodioxol-5-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 711707
N-(1,3-benzodioxol-5-yl)-4-nitro-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 1225758
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 4464934

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-ethylpyrazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-ethylpyrazole-3-carboxamide (CID 17126430) is N-(1,3-benzodioxol-5-yl)-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-ethylpyrazole-3-carboxamide is CCn1ccc(C(=O)Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-ethylpyrazole-3-carboxamide?
The InChIKey is BFIPFKBWQBSXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-2-16-6-5-10(15-16)13(17)14-9-3-4-11-12(7-9)19-8-18-11/h3-7H,2,8H2,1H3,(H,14,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-ethylpyrazole-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-ethylpyrazole-3-carboxamide has a molecular weight of 259.26 g/mol, XLogP of 1.88, 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-yl)-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 17126430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).