2-(2-chlorophenyl)-5-[2-(methylaminomethyl)butyl]-4-(phenylmethoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione

C26H29ClN4O3 — CID 143962609

IUPAC2-(2-chlorophenyl)-5-[2-(methylaminomethyl)butyl]-4-(phenylmethoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCCC(CNC)Cn1c(COCc2ccccc2)c2c(=O)n(-c3ccccc3Cl)[nH]c2cc1=O
InChIInChI=1S/C26H29ClN4O3/c1-3-18(14-28-2)15-30-23(17-34-16-19-9-5-4-6-10-19)25-21(13-24(30)32)29-31(26(25)33)22-12-8-7-11-20(22)27/h4-13,18,28-29H,3,14-17H2,1-2H3
InChIKeyNLVGOZKFRHASEM-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.10
Rot. Bonds10

About 2-(2-chlorophenyl)-5-[2-(methylaminomethyl)butyl]-4-(phenylmethoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione

2-(2-chlorophenyl)-5-[2-(methylaminomethyl)butyl]-4-(phenylmethoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 143962609) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-[2-(methylaminomethyl)butyl]-4-(phenylmethoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-[2-(methylaminomethyl)butyl]-4-(phenylmethoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID143962609
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Name2-(2-chlorophenyl)-5-[2-(methylaminomethyl)butyl]-4-(phenylmethoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCCC(CNC)Cn1c(COCc2ccccc2)c2c(=O)n(-c3ccccc3Cl)[nH]c2cc1=O
InChIInChI=1S/C26H29ClN4O3/c1-3-18(14-28-2)15-30-23(17-34-16-19-9-5-4-6-10-19)25-21(13-24(30)32)29-31(26(25)33)22-12-8-7-11-20(22)27/h4-13,18,28-29H,3,14-17H2,1-2H3
InChIKeyNLVGOZKFRHASEM-UHFFFAOYSA-N
XLogP4.10
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-[2-(methylaminomethyl)butyl]-4-(phenylmethoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 2-(2-chlorophenyl)-5-[2-(methylaminomethyl)butyl]-4-(phenylmethoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione (CID 143962609) is 2-(2-chlorophenyl)-5-[2-(methylaminomethyl)butyl]-4-(phenylmethoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 2-(2-chlorophenyl)-5-[2-(methylaminomethyl)butyl]-4-(phenylmethoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 2-(2-chlorophenyl)-5-[2-(methylaminomethyl)butyl]-4-(phenylmethoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione is CCC(CNC)Cn1c(COCc2ccccc2)c2c(=O)n(-c3ccccc3Cl)[nH]c2cc1=O.
What is the InChIKey of 2-(2-chlorophenyl)-5-[2-(methylaminomethyl)butyl]-4-(phenylmethoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is NLVGOZKFRHASEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-3-18(14-28-2)15-30-23(17-34-16-19-9-5-4-6-10-19)25-21(13-24(30)32)29-31(26(25)33)22-12-8-7-11-20(22)27/h4-13,18,28-29H,3,14-17H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-5-[2-(methylaminomethyl)butyl]-4-(phenylmethoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
2-(2-chlorophenyl)-5-[2-(methylaminomethyl)butyl]-4-(phenylmethoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 481.00 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-[2-(methylaminomethyl)butyl]-4-(phenylmethoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 143962609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).