3-amino-2-(2-chloro-5-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-7-nitropyrazolo[4,3-c]quinolin-4-one

C25H20ClN5O5 — CID 23154098

IUPAC3-amino-2-(2-chloro-5-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-7-nitropyrazolo[4,3-c]quinolin-4-one
SMILESCOc1ccc(Cn2c(=O)c3c(N)n(-c4cc(OC)ccc4Cl)nc3c3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C25H20ClN5O5/c1-35-16-6-3-14(4-7-16)13-29-20-11-15(31(33)34)5-9-18(20)23-22(25(29)32)24(27)30(28-23)21-12-17(36-2)8-10-19(21)26/h3-12H,13,27H2,1-2H3
InChIKeyUNCCLYMYSUZDPU-UHFFFAOYSA-N
MW505.92 g/mol
LogP4.55
Rot. Bonds6

About 3-amino-2-(2-chloro-5-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-7-nitropyrazolo[4,3-c]quinolin-4-one

3-amino-2-(2-chloro-5-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-7-nitropyrazolo[4,3-c]quinolin-4-one (PubChem CID 23154098) has the molecular formula C25H20ClN5O5 and a molecular weight of 505.92 g/mol. Its IUPAC name is 3-amino-2-(2-chloro-5-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-7-nitropyrazolo[4,3-c]quinolin-4-one.

Molecular Properties

Compound Name3-amino-2-(2-chloro-5-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-7-nitropyrazolo[4,3-c]quinolin-4-one
PubChem CID23154098
Molecular FormulaC25H20ClN5O5
Molecular Weight505.92 g/mol
Exact Mass505.12
IUPAC Name3-amino-2-(2-chloro-5-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-7-nitropyrazolo[4,3-c]quinolin-4-one
SMILESCOc1ccc(Cn2c(=O)c3c(N)n(-c4cc(OC)ccc4Cl)nc3c3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C25H20ClN5O5/c1-35-16-6-3-14(4-7-16)13-29-20-11-15(31(33)34)5-9-18(20)23-22(25(29)32)24(27)30(28-23)21-12-17(36-2)8-10-19(21)26/h3-12H,13,27H2,1-2H3
InChIKeyUNCCLYMYSUZDPU-UHFFFAOYSA-N
XLogP4.55
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.92
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-chloro-5-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-7-nitropyrazolo[4,3-c]quinolin-4-one?
The IUPAC name of 3-amino-2-(2-chloro-5-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-7-nitropyrazolo[4,3-c]quinolin-4-one (CID 23154098) is 3-amino-2-(2-chloro-5-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-7-nitropyrazolo[4,3-c]quinolin-4-one.
What is the SMILES notation for 3-amino-2-(2-chloro-5-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-7-nitropyrazolo[4,3-c]quinolin-4-one?
The canonical SMILES for 3-amino-2-(2-chloro-5-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-7-nitropyrazolo[4,3-c]quinolin-4-one is COc1ccc(Cn2c(=O)c3c(N)n(-c4cc(OC)ccc4Cl)nc3c3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of 3-amino-2-(2-chloro-5-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-7-nitropyrazolo[4,3-c]quinolin-4-one?
The InChIKey is UNCCLYMYSUZDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O5/c1-35-16-6-3-14(4-7-16)13-29-20-11-15(31(33)34)5-9-18(20)23-22(25(29)32)24(27)30(28-23)21-12-17(36-2)8-10-19(21)26/h3-12H,13,27H2,1-2H3.
What are the key properties of 3-amino-2-(2-chloro-5-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-7-nitropyrazolo[4,3-c]quinolin-4-one?
3-amino-2-(2-chloro-5-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-7-nitropyrazolo[4,3-c]quinolin-4-one has a molecular weight of 505.92 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-chloro-5-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-7-nitropyrazolo[4,3-c]quinolin-4-one is sourced from PubChem (CID 23154098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).