5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-oxo-3H-pyrazole-2-carboxylic acid

C23H16Cl2N4O4 — CID 69181615

IUPAC5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-oxo-3H-pyrazole-2-carboxylic acid
SMILESCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2c3cc(C4=NN(C(=O)O)CC4=O)ccc3n(C)c21
InChIInChI=1S/C23H16Cl2N4O4/c1-27-18-6-3-11(20-19(30)10-29(26-20)23(32)33)7-14(18)15-9-16(22(31)28(2)21(15)27)13-5-4-12(24)8-17(13)25/h3-9H,10H2,1-2H3,(H,32,33)
InChIKeyDIEJOJSYRTZLLS-UHFFFAOYSA-N
MW483.31 g/mol
LogP4.27
Rot. Bonds2

About 5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-oxo-3H-pyrazole-2-carboxylic acid

5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-oxo-3H-pyrazole-2-carboxylic acid (PubChem CID 69181615) has the molecular formula C23H16Cl2N4O4 and a molecular weight of 483.31 g/mol. Its IUPAC name is 5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-oxo-3H-pyrazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-oxo-3H-pyrazole-2-carboxylic acid
PubChem CID69181615
Molecular FormulaC23H16Cl2N4O4
Molecular Weight483.31 g/mol
Exact Mass482.05
IUPAC Name5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-oxo-3H-pyrazole-2-carboxylic acid
SMILESCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2c3cc(C4=NN(C(=O)O)CC4=O)ccc3n(C)c21
InChIInChI=1S/C23H16Cl2N4O4/c1-27-18-6-3-11(20-19(30)10-29(26-20)23(32)33)7-14(18)15-9-16(22(31)28(2)21(15)27)13-5-4-12(24)8-17(13)25/h3-9H,10H2,1-2H3,(H,32,33)
InChIKeyDIEJOJSYRTZLLS-UHFFFAOYSA-N
XLogP4.27
TPSA96.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.31
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-oxo-3H-pyrazole-2-carboxylic acid?
The IUPAC name of 5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-oxo-3H-pyrazole-2-carboxylic acid (CID 69181615) is 5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-oxo-3H-pyrazole-2-carboxylic acid.
What is the SMILES notation for 5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-oxo-3H-pyrazole-2-carboxylic acid?
The canonical SMILES for 5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-oxo-3H-pyrazole-2-carboxylic acid is Cn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2c3cc(C4=NN(C(=O)O)CC4=O)ccc3n(C)c21.
What is the InChIKey of 5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-oxo-3H-pyrazole-2-carboxylic acid?
The InChIKey is DIEJOJSYRTZLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4O4/c1-27-18-6-3-11(20-19(30)10-29(26-20)23(32)33)7-14(18)15-9-16(22(31)28(2)21(15)27)13-5-4-12(24)8-17(13)25/h3-9H,10H2,1-2H3,(H,32,33).
What are the key properties of 5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-oxo-3H-pyrazole-2-carboxylic acid?
5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-oxo-3H-pyrazole-2-carboxylic acid has a molecular weight of 483.31 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-4-oxo-3H-pyrazole-2-carboxylic acid is sourced from PubChem (CID 69181615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).