N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C25H27N3O3 — CID 42791934

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCc1cc(CN(Cc2ccc3c(c2)OCO3)C(=O)C2CCc3ccccc3C2)n(C)n1
InChIInChI=1S/C25H27N3O3/c1-17-11-22(27(2)26-17)15-28(14-18-7-10-23-24(12-18)31-16-30-23)25(29)21-9-8-19-5-3-4-6-20(19)13-21/h3-7,10-12,21H,8-9,13-16H2,1-2H3
InChIKeyCKPJXKSJTQWLGT-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.79
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 42791934) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID42791934
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCc1cc(CN(Cc2ccc3c(c2)OCO3)C(=O)C2CCc3ccccc3C2)n(C)n1
InChIInChI=1S/C25H27N3O3/c1-17-11-22(27(2)26-17)15-28(14-18-7-10-23-24(12-18)31-16-30-23)25(29)21-9-8-19-5-3-4-6-20(19)13-21/h3-7,10-12,21H,8-9,13-16H2,1-2H3
InChIKeyCKPJXKSJTQWLGT-UHFFFAOYSA-N
XLogP3.79
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 42791934) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is Cc1cc(CN(Cc2ccc3c(c2)OCO3)C(=O)C2CCc3ccccc3C2)n(C)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is CKPJXKSJTQWLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17-11-22(27(2)26-17)15-28(14-18-7-10-23-24(12-18)31-16-30-23)25(29)21-9-8-19-5-3-4-6-20(19)13-21/h3-7,10-12,21H,8-9,13-16H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 42791934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).