2-(3-chloro-4-isocyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid

C22H19ClN4O2 — CID 123833625

IUPAC2-(3-chloro-4-isocyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid
SMILES[C-]#[N+]c1ccc(N2N=C3c4ccc(C(=O)O)nc4CCC3C2C2CCC2)cc1Cl
InChIInChI=1S/C22H19ClN4O2/c1-24-18-8-5-13(11-16(18)23)27-21(12-3-2-4-12)15-7-9-17-14(20(15)26-27)6-10-19(25-17)22(28)29/h5-6,8,10-12,15,21H,2-4,7,9H2,(H,28,29)
InChIKeyMRUUXLVBNGJJHN-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.94
Rot. Bonds3

About 2-(3-chloro-4-isocyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid

2-(3-chloro-4-isocyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid (PubChem CID 123833625) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 2-(3-chloro-4-isocyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-isocyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid
PubChem CID123833625
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name2-(3-chloro-4-isocyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid
SMILES[C-]#[N+]c1ccc(N2N=C3c4ccc(C(=O)O)nc4CCC3C2C2CCC2)cc1Cl
InChIInChI=1S/C22H19ClN4O2/c1-24-18-8-5-13(11-16(18)23)27-21(12-3-2-4-12)15-7-9-17-14(20(15)26-27)6-10-19(25-17)22(28)29/h5-6,8,10-12,15,21H,2-4,7,9H2,(H,28,29)
InChIKeyMRUUXLVBNGJJHN-UHFFFAOYSA-N
XLogP4.94
TPSA70.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-isocyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-isocyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid (CID 123833625) is 2-(3-chloro-4-isocyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-isocyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-isocyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid is [C-]#[N+]c1ccc(N2N=C3c4ccc(C(=O)O)nc4CCC3C2C2CCC2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-isocyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid?
The InChIKey is MRUUXLVBNGJJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-24-18-8-5-13(11-16(18)23)27-21(12-3-2-4-12)15-7-9-17-14(20(15)26-27)6-10-19(25-17)22(28)29/h5-6,8,10-12,15,21H,2-4,7,9H2,(H,28,29).
What are the key properties of 2-(3-chloro-4-isocyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid?
2-(3-chloro-4-isocyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid has a molecular weight of 406.87 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-isocyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinoline-7-carboxylic acid is sourced from PubChem (CID 123833625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).