N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

C18H17N3O3S — CID 112828754

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCCO2)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C18H17N3O3S/c22-18(14-11-13(20-21-14)17-2-1-9-25-17)19-6-5-12-3-4-15-16(10-12)24-8-7-23-15/h1-4,9-11H,5-8H2,(H,19,22)(H,20,21)
InChIKeyHQRPSPTZGHVZLW-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.88
Rot. Bonds5

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 112828754) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
PubChem CID112828754
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCCO2)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C18H17N3O3S/c22-18(14-11-13(20-21-14)17-2-1-9-25-17)19-6-5-12-3-4-15-16(10-12)24-8-7-23-15/h1-4,9-11H,5-8H2,(H,19,22)(H,20,21)
InChIKeyHQRPSPTZGHVZLW-UHFFFAOYSA-N
XLogP2.88
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 17494811
N-[2-(methylamino)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 119499933
N-[3-[(5-chlorofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 131990285
N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 131990257
N-(3-aminobutyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide;hydrochloride
CID 119494825
N-[(4-methylsulfonylphenyl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 60511742
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-3-carboxamide
CID 18152283
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24607977
N-[(3-methylphenyl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55738810
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 2677541
N-[2-(3-methoxyphenoxy)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55740476
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide
CID 38738978

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 112828754) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is O=C(NCCc1ccc2c(c1)OCCO2)c1cc(-c2cccs2)[nH]n1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is HQRPSPTZGHVZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c22-18(14-11-13(20-21-14)17-2-1-9-25-17)19-6-5-12-3-4-15-16(10-12)24-8-7-23-15/h1-4,9-11H,5-8H2,(H,19,22)(H,20,21).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 112828754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).