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

C23H16Cl2N4O3 — CID 66997631

IUPAC3-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1H-pyrazole-5-carboxylic acid
SMILESCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2c3cc(-c4cc(C(=O)O)[nH]n4)ccc3n(C)c21
InChIInChI=1S/C23H16Cl2N4O3/c1-28-20-6-3-11(18-10-19(23(31)32)27-26-18)7-14(20)15-9-16(22(30)29(2)21(15)28)13-5-4-12(24)8-17(13)25/h3-10H,1-2H3,(H,26,27)(H,31,32)
InChIKeyKJLUPHGCMVULAK-UHFFFAOYSA-N
MW467.31 g/mol
LogP5.09
Rot. Bonds3

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

3-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1H-pyrazole-5-carboxylic acid (PubChem CID 66997631) has the molecular formula C23H16Cl2N4O3 and a molecular weight of 467.31 g/mol. Its IUPAC name is 3-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1H-pyrazole-5-carboxylic acid
PubChem CID66997631
Molecular FormulaC23H16Cl2N4O3
Molecular Weight467.31 g/mol
Exact Mass466.06
IUPAC Name3-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1H-pyrazole-5-carboxylic acid
SMILESCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2c3cc(-c4cc(C(=O)O)[nH]n4)ccc3n(C)c21
InChIInChI=1S/C23H16Cl2N4O3/c1-28-20-6-3-11(18-10-19(23(31)32)27-26-18)7-14(20)15-9-16(22(30)29(2)21(15)28)13-5-4-12(24)8-17(13)25/h3-10H,1-2H3,(H,26,27)(H,31,32)
InChIKeyKJLUPHGCMVULAK-UHFFFAOYSA-N
XLogP5.09
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.31
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1H-pyrazole-5-carboxylic acid (CID 66997631) is 3-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1H-pyrazole-5-carboxylic acid is Cn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2c3cc(-c4cc(C(=O)O)[nH]n4)ccc3n(C)c21.
What is the InChIKey of 3-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is KJLUPHGCMVULAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4O3/c1-28-20-6-3-11(18-10-19(23(31)32)27-26-18)7-14(20)15-9-16(22(30)29(2)21(15)28)13-5-4-12(24)8-17(13)25/h3-10H,1-2H3,(H,26,27)(H,31,32).
What are the key properties of 3-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1H-pyrazole-5-carboxylic acid?
3-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 467.31 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dichlorophenyl)-1,9-dimethyl-2-oxopyrido[2,3-b]indol-6-yl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 66997631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).