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

C20H17N3O5 — CID 110336840

IUPAC5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCc2ccc3c(c2)OCO3)cc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17N3O5/c1-23-15(13-3-5-17-19(7-13)28-11-26-17)8-14(22-23)20(24)21-9-12-2-4-16-18(6-12)27-10-25-16/h2-8H,9-11H2,1H3,(H,21,24)
InChIKeyAUTBVURGAMEDSK-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.47
Rot. Bonds4

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

5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-3-carboxamide (PubChem CID 110336840) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-3-carboxamide
PubChem CID110336840
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCc2ccc3c(c2)OCO3)cc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17N3O5/c1-23-15(13-3-5-17-19(7-13)28-11-26-17)8-14(22-23)20(24)21-9-12-2-4-16-18(6-12)27-10-25-16/h2-8H,9-11H2,1H3,(H,21,24)
InChIKeyAUTBVURGAMEDSK-UHFFFAOYSA-N
XLogP2.47
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 110336837
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 110615628
N-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide
CID 110691382
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093805
5-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-1-methylpyrazole-3-carboxamide
CID 110336883
(6S)-2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-5,6-dimethyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 92743779
5-(1,3-benzodioxol-5-yl)-1-ethyl-N-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
CID 46104803
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 78905048
N-(1,3-benzodioxol-5-ylmethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 5154058
N-(1,3-benzodioxol-5-ylmethyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1256671
N-(1,3-benzodioxol-5-ylmethyl)-6-(diethylamino)pyridazine-3-carboxamide
CID 109120436
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2-oxazole-3-carboxamide
CID 110851669

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-3-carboxamide (CID 110336840) is 5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-3-carboxamide is Cn1nc(C(=O)NCc2ccc3c(c2)OCO3)cc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is AUTBVURGAMEDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-23-15(13-3-5-17-19(7-13)28-11-26-17)8-14(22-23)20(24)21-9-12-2-4-16-18(6-12)27-10-25-16/h2-8H,9-11H2,1H3,(H,21,24).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-3-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 379.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 110336840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).