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

C23H21ClFN3O5 — CID 58358110

IUPAC2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-(methoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCOCc1c2c(=O)n(-c3ccc(F)cc3Cl)[nH]c2cc(=O)n1Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C23H21ClFN3O5/c1-31-12-20-22-18(26-28(23(22)30)19-5-4-14(25)8-17(19)24)10-21(29)27(20)11-13-6-15(32-2)9-16(7-13)33-3/h4-10,26H,11-12H2,1-3H3
InChIKeyBVRWBOSTUNIQEL-UHFFFAOYSA-N
MW473.89 g/mol
LogP3.48
Rot. Bonds7

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

2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-(methoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione (PubChem CID 58358110) has the molecular formula C23H21ClFN3O5 and a molecular weight of 473.89 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-(methoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-(methoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
PubChem CID58358110
Molecular FormulaC23H21ClFN3O5
Molecular Weight473.89 g/mol
Exact Mass473.12
IUPAC Name2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-(methoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
SMILESCOCc1c2c(=O)n(-c3ccc(F)cc3Cl)[nH]c2cc(=O)n1Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C23H21ClFN3O5/c1-31-12-20-22-18(26-28(23(22)30)19-5-4-14(25)8-17(19)24)10-21(29)27(20)11-13-6-15(32-2)9-16(7-13)33-3/h4-10,26H,11-12H2,1-3H3
InChIKeyBVRWBOSTUNIQEL-UHFFFAOYSA-N
XLogP3.48
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.89
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-(methoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-(methoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione (CID 58358110) is 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-(methoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-(methoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-(methoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione is COCc1c2c(=O)n(-c3ccc(F)cc3Cl)[nH]c2cc(=O)n1Cc1cc(OC)cc(OC)c1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-(methoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
The InChIKey is BVRWBOSTUNIQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O5/c1-31-12-20-22-18(26-28(23(22)30)19-5-4-14(25)8-17(19)24)10-21(29)27(20)11-13-6-15(32-2)9-16(7-13)33-3/h4-10,26H,11-12H2,1-3H3.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-(methoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione?
2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-(methoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione has a molecular weight of 473.89 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethoxyphenyl)methyl]-4-(methoxymethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione is sourced from PubChem (CID 58358110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).