4-amino-7-chloro-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide

C23H18ClN5O2 — CID 171812122

IUPAC4-amino-7-chloro-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESC#Cc1ccc2c(c1)OCC2N(C)C(=O)c1cc2c(cc1Cl)nc(N)c1cnn(C)c12
InChIInChI=1S/C23H18ClN5O2/c1-4-12-5-6-13-19(11-31-20(13)7-12)28(2)23(30)14-8-15-18(9-17(14)24)27-22(25)16-10-26-29(3)21(15)16/h1,5-10,19H,11H2,2-3H3,(H2,25,27)
InChIKeyOALAGCIUROACFZ-UHFFFAOYSA-N
MW431.88 g/mol
LogP3.54
Rot. Bonds2

About 4-amino-7-chloro-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide

4-amino-7-chloro-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 171812122) has the molecular formula C23H18ClN5O2 and a molecular weight of 431.88 g/mol. Its IUPAC name is 4-amino-7-chloro-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-7-chloro-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
PubChem CID171812122
Molecular FormulaC23H18ClN5O2
Molecular Weight431.88 g/mol
Exact Mass431.11
IUPAC Name4-amino-7-chloro-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESC#Cc1ccc2c(c1)OCC2N(C)C(=O)c1cc2c(cc1Cl)nc(N)c1cnn(C)c12
InChIInChI=1S/C23H18ClN5O2/c1-4-12-5-6-13-19(11-31-20(13)7-12)28(2)23(30)14-8-15-18(9-17(14)24)27-22(25)16-10-26-29(3)21(15)16/h1,5-10,19H,11H2,2-3H3,(H2,25,27)
InChIKeyOALAGCIUROACFZ-UHFFFAOYSA-N
XLogP3.54
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-chloro-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-7-chloro-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide (CID 171812122) is 4-amino-7-chloro-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-7-chloro-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-7-chloro-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide is C#Cc1ccc2c(c1)OCC2N(C)C(=O)c1cc2c(cc1Cl)nc(N)c1cnn(C)c12.
What is the InChIKey of 4-amino-7-chloro-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The InChIKey is OALAGCIUROACFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O2/c1-4-12-5-6-13-19(11-31-20(13)7-12)28(2)23(30)14-8-15-18(9-17(14)24)27-22(25)16-10-26-29(3)21(15)16/h1,5-10,19H,11H2,2-3H3,(H2,25,27).
What are the key properties of 4-amino-7-chloro-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
4-amino-7-chloro-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 431.88 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-chloro-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 171812122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).