N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide

C18H23N3O3 — CID 78893819

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H23N3O3/c1-18(2,3)16-10-13(21(4)20-16)17(22)19-8-7-12-5-6-14-15(9-12)24-11-23-14/h5-6,9-10H,7-8,11H2,1-4H3,(H,19,22)
InChIKeyWURUKCKYLVNBTQ-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.42
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide (PubChem CID 78893819) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
PubChem CID78893819
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H23N3O3/c1-18(2,3)16-10-13(21(4)20-16)17(22)19-8-7-12-5-6-14-15(9-12)24-11-23-14/h5-6,9-10H,7-8,11H2,1-4H3,(H,19,22)
InChIKeyWURUKCKYLVNBTQ-UHFFFAOYSA-N
XLogP2.42
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 78905048
3-(1,3-benzodioxol-5-yl)-1-[2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidin-1-yl]propan-1-one
CID 3311909
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008585
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-tert-butylsulfanylacetamide
CID 35371796
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 110615628
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 75437860
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
N-[2-(1,3-benzodioxol-5-yl)ethyl]pyridine-3-carboxamide
CID 861830
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 39444927

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide (CID 78893819) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The InChIKey is WURUKCKYLVNBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-18(2,3)16-10-13(21(4)20-16)17(22)19-8-7-12-5-6-14-15(9-12)24-11-23-14/h5-6,9-10H,7-8,11H2,1-4H3,(H,19,22).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 78893819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).