N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine

C24H25N5O2 — CID 25382523

IUPACN-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine
SMILESCc1cc(C)n(CCNCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C24H25N5O2/c1-17-12-18(2)28(26-17)11-10-25-14-20-15-29(21-6-4-3-5-7-21)27-24(20)19-8-9-22-23(13-19)31-16-30-22/h3-9,12-13,15,25H,10-11,14,16H2,1-2H3
InChIKeyHWWVDYHDFAVVJE-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.87
Rot. Bonds7

About N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine

N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine (PubChem CID 25382523) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine
PubChem CID25382523
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine
SMILESCc1cc(C)n(CCNCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C24H25N5O2/c1-17-12-18(2)28(26-17)11-10-25-14-20-15-29(21-6-4-3-5-7-21)27-24(20)19-8-9-22-23(13-19)31-16-30-22/h3-9,12-13,15,25H,10-11,14,16H2,1-2H3
InChIKeyHWWVDYHDFAVVJE-UHFFFAOYSA-N
XLogP3.87
TPSA66.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine?
The IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine (CID 25382523) is N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine is Cc1cc(C)n(CCNCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine?
The InChIKey is HWWVDYHDFAVVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-17-12-18(2)28(26-17)11-10-25-14-20-15-29(21-6-4-3-5-7-21)27-24(20)19-8-9-22-23(13-19)31-16-30-22/h3-9,12-13,15,25H,10-11,14,16H2,1-2H3.
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine?
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine has a molecular weight of 415.50 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine is sourced from PubChem (CID 25382523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).