4-butyl-2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione

C25H25ClFN3O4 — CID 58358080

IUPAC4-butyl-2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCCCCc1c2c(=O)n(-c3ccc(F)cc3Cl)[nH]c2cc(=O)n1Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C25H25ClFN3O4/c1-4-5-6-22-24-20(28-30(25(24)32)21-8-7-16(27)11-19(21)26)13-23(31)29(22)14-15-9-17(33-2)12-18(10-15)34-3/h7-13,28H,4-6,14H2,1-3H3
InChIKeyCWTGFEKCWCVQRV-UHFFFAOYSA-N
MW485.94 g/mol
LogP4.68
Rot. Bonds8

About 4-butyl-2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione

4-butyl-2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 58358080) has the molecular formula C25H25ClFN3O4 and a molecular weight of 485.94 g/mol. Its IUPAC name is 4-butyl-2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name4-butyl-2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID58358080
Molecular FormulaC25H25ClFN3O4
Molecular Weight485.94 g/mol
Exact Mass485.15
IUPAC Name4-butyl-2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCCCCc1c2c(=O)n(-c3ccc(F)cc3Cl)[nH]c2cc(=O)n1Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C25H25ClFN3O4/c1-4-5-6-22-24-20(28-30(25(24)32)21-8-7-16(27)11-19(21)26)13-23(31)29(22)14-15-9-17(33-2)12-18(10-15)34-3/h7-13,28H,4-6,14H2,1-3H3
InChIKeyCWTGFEKCWCVQRV-UHFFFAOYSA-N
XLogP4.68
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.94
LogP ≤ 54.68
H-Bond Donors ≤ 51
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 4-butyl-2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 4-butyl-2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione (CID 58358080) is 4-butyl-2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 4-butyl-2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 4-butyl-2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione is CCCCc1c2c(=O)n(-c3ccc(F)cc3Cl)[nH]c2cc(=O)n1Cc1cc(OC)cc(OC)c1.
What is the InChIKey of 4-butyl-2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is CWTGFEKCWCVQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O4/c1-4-5-6-22-24-20(28-30(25(24)32)21-8-7-16(27)11-19(21)26)13-23(31)29(22)14-15-9-17(33-2)12-18(10-15)34-3/h7-13,28H,4-6,14H2,1-3H3.
What are the key properties of 4-butyl-2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
4-butyl-2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 485.94 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-1H-pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 58358080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).