N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide

C18H17N3O4 — CID 812350

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)n(C)n2)o1
InChIInChI=1S/C18H17N3O4/c1-11-3-5-15(25-11)13-8-14(21(2)20-13)18(22)19-9-12-4-6-16-17(7-12)24-10-23-16/h3-8H,9-10H2,1-2H3,(H,19,22)
InChIKeyVZQPGTRHBWJQMH-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.65
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide (PubChem CID 812350) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide
PubChem CID812350
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)n(C)n2)o1
InChIInChI=1S/C18H17N3O4/c1-11-3-5-15(25-11)13-8-14(21(2)20-13)18(22)19-9-12-4-6-16-17(7-12)24-10-23-16/h3-8H,9-10H2,1-2H3,(H,19,22)
InChIKeyVZQPGTRHBWJQMH-UHFFFAOYSA-N
XLogP2.65
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 5154058
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 42754928
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
5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 110336840
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 84575392
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 110691869
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959510
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide
CID 3397094
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2-oxazole-3-carboxamide
CID 110851669
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide
CID 42754707
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 146123063

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide (CID 812350) is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)n(C)n2)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide?
The InChIKey is VZQPGTRHBWJQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-11-3-5-15(25-11)13-8-14(21(2)20-13)18(22)19-9-12-4-6-16-17(7-12)24-10-23-16/h3-8H,9-10H2,1-2H3,(H,19,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide has a molecular weight of 339.35 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 812350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).