butyl 9-chloro-5-phenylpyrazolo[5,1-a]isoquinoline-1-carboxylate

C22H19ClN2O2 — CID 46901130

IUPACbutyl 9-chloro-5-phenylpyrazolo[5,1-a]isoquinoline-1-carboxylate
SMILESCCCCOC(=O)c1cnn2c(-c3ccccc3)cc3ccc(Cl)cc3c12
InChIInChI=1S/C22H19ClN2O2/c1-2-3-11-27-22(26)19-14-24-25-20(15-7-5-4-6-8-15)12-16-9-10-17(23)13-18(16)21(19)25/h4-10,12-14H,2-3,11H2,1H3
InChIKeyZXLVKNXJZWEPHA-UHFFFAOYSA-N
MW378.86 g/mol
LogP5.76
Rot. Bonds5

About butyl 9-chloro-5-phenylpyrazolo[5,1-a]isoquinoline-1-carboxylate

butyl 9-chloro-5-phenylpyrazolo[5,1-a]isoquinoline-1-carboxylate (PubChem CID 46901130) has the molecular formula C22H19ClN2O2 and a molecular weight of 378.86 g/mol. Its IUPAC name is butyl 9-chloro-5-phenylpyrazolo[5,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Namebutyl 9-chloro-5-phenylpyrazolo[5,1-a]isoquinoline-1-carboxylate
PubChem CID46901130
Molecular FormulaC22H19ClN2O2
Molecular Weight378.86 g/mol
Exact Mass378.11
IUPAC Namebutyl 9-chloro-5-phenylpyrazolo[5,1-a]isoquinoline-1-carboxylate
SMILESCCCCOC(=O)c1cnn2c(-c3ccccc3)cc3ccc(Cl)cc3c12
InChIInChI=1S/C22H19ClN2O2/c1-2-3-11-27-22(26)19-14-24-25-20(15-7-5-4-6-8-15)12-16-9-10-17(23)13-18(16)21(19)25/h4-10,12-14H,2-3,11H2,1H3
InChIKeyZXLVKNXJZWEPHA-UHFFFAOYSA-N
XLogP5.76
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.86
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
dibutyl benzene-1,2-dicarboxylate
CID 69108201
butyl 1-bromo-7-chloro-4-hydroxyisoquinoline-3-carboxylate
CID 86014560
pentyl 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate
CID 3818106
1-(4-chlorophenyl)-5-phenylpyrazolo[5,1-a]isoquinoline
CID 102433500
hexadecyl 2,5-dichlorobenzoate
CID 100931505
butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate
CID 69286308
sodium 2-butoxycarbonylphenolate
CID 101317857
butyl 2-fluoroquinoline-4-carboxylate
CID 151844507
heptyl 5-chloro-2-fluorobenzoate
CID 63840188
1,1'-biphenyl;butyl benzoate
CID 67401065
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340

Frequently Asked Questions

What is the IUPAC name of butyl 9-chloro-5-phenylpyrazolo[5,1-a]isoquinoline-1-carboxylate?
The IUPAC name of butyl 9-chloro-5-phenylpyrazolo[5,1-a]isoquinoline-1-carboxylate (CID 46901130) is butyl 9-chloro-5-phenylpyrazolo[5,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for butyl 9-chloro-5-phenylpyrazolo[5,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for butyl 9-chloro-5-phenylpyrazolo[5,1-a]isoquinoline-1-carboxylate is CCCCOC(=O)c1cnn2c(-c3ccccc3)cc3ccc(Cl)cc3c12.
What is the InChIKey of butyl 9-chloro-5-phenylpyrazolo[5,1-a]isoquinoline-1-carboxylate?
The InChIKey is ZXLVKNXJZWEPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2/c1-2-3-11-27-22(26)19-14-24-25-20(15-7-5-4-6-8-15)12-16-9-10-17(23)13-18(16)21(19)25/h4-10,12-14H,2-3,11H2,1H3.
What are the key properties of butyl 9-chloro-5-phenylpyrazolo[5,1-a]isoquinoline-1-carboxylate?
butyl 9-chloro-5-phenylpyrazolo[5,1-a]isoquinoline-1-carboxylate has a molecular weight of 378.86 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 9-chloro-5-phenylpyrazolo[5,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 46901130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).