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

C18H17N3O3S — CID 39628059

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N(C)Cc3ccc4c(c3)OCO4)n[nH]2)s1
InChIInChI=1S/C18H17N3O3S/c1-11-3-6-17(25-11)13-8-14(20-19-13)18(22)21(2)9-12-4-5-15-16(7-12)24-10-23-15/h3-8H,9-10H2,1-2H3,(H,19,20)
InChIKeyDKNKKJVALBQFNN-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.45
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide (PubChem CID 39628059) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
PubChem CID39628059
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N(C)Cc3ccc4c(c3)OCO4)n[nH]2)s1
InChIInChI=1S/C18H17N3O3S/c1-11-3-6-17(25-11)13-8-14(20-19-13)18(22)21(2)9-12-4-5-15-16(7-12)24-10-23-15/h3-8H,9-10H2,1-2H3,(H,19,20)
InChIKeyDKNKKJVALBQFNN-UHFFFAOYSA-N
XLogP3.45
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide
CID 18116239
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide
CID 55372223
N-(1,3-benzodioxol-5-ylmethyl)-N,6-dimethylpyridine-2-carboxamide
CID 32773709
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N,5-dimethyl-1H-pyrazole-3-carboxamide
CID 62081233
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 55143239
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 62786857
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
CID 56810492
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
N-[(4-ethylphenyl)methyl]-N-methyl-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55739896
N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-N-methylpyridine-2-carboxamide
CID 35359994
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1H-pyrrole-2-carboxamide
CID 61118099
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-4-(2H-tetrazol-5-yl)benzamide
CID 17458460

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide (CID 39628059) is N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)N(C)Cc3ccc4c(c3)OCO4)n[nH]2)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The InChIKey is DKNKKJVALBQFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-11-3-6-17(25-11)13-8-14(20-19-13)18(22)21(2)9-12-4-5-15-16(7-12)24-10-23-15/h3-8H,9-10H2,1-2H3,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 3.45, 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)-N-methyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 39628059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).