ethyl 3-(9-chloro-1-methylpyrazolo[4,3-b]quinolin-7-yl)prop-2-enoate

C16H14ClN3O2 — CID 91122905

IUPACethyl 3-(9-chloro-1-methylpyrazolo[4,3-b]quinolin-7-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2nc3cnn(C)c3c(Cl)c2c1
InChIInChI=1S/C16H14ClN3O2/c1-3-22-14(21)7-5-10-4-6-12-11(8-10)15(17)16-13(19-12)9-18-20(16)2/h4-9H,3H2,1-2H3
InChIKeyPOIZLLGYUSFJRN-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.35
Rot. Bonds3

About ethyl 3-(9-chloro-1-methylpyrazolo[4,3-b]quinolin-7-yl)prop-2-enoate

ethyl 3-(9-chloro-1-methylpyrazolo[4,3-b]quinolin-7-yl)prop-2-enoate (PubChem CID 91122905) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is ethyl 3-(9-chloro-1-methylpyrazolo[4,3-b]quinolin-7-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(9-chloro-1-methylpyrazolo[4,3-b]quinolin-7-yl)prop-2-enoate
PubChem CID91122905
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Nameethyl 3-(9-chloro-1-methylpyrazolo[4,3-b]quinolin-7-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2nc3cnn(C)c3c(Cl)c2c1
InChIInChI=1S/C16H14ClN3O2/c1-3-22-14(21)7-5-10-4-6-12-11(8-10)15(17)16-13(19-12)9-18-20(16)2/h4-9H,3H2,1-2H3
InChIKeyPOIZLLGYUSFJRN-UHFFFAOYSA-N
XLogP3.35
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(9-chloro-1-methylpyrazolo[4,3-b]quinolin-7-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(9-chloro-1-methylpyrazolo[4,3-b]quinolin-7-yl)prop-2-enoate (CID 91122905) is ethyl 3-(9-chloro-1-methylpyrazolo[4,3-b]quinolin-7-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(9-chloro-1-methylpyrazolo[4,3-b]quinolin-7-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(9-chloro-1-methylpyrazolo[4,3-b]quinolin-7-yl)prop-2-enoate is CCOC(=O)C=Cc1ccc2nc3cnn(C)c3c(Cl)c2c1.
What is the InChIKey of ethyl 3-(9-chloro-1-methylpyrazolo[4,3-b]quinolin-7-yl)prop-2-enoate?
The InChIKey is POIZLLGYUSFJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-3-22-14(21)7-5-10-4-6-12-11(8-10)15(17)16-13(19-12)9-18-20(16)2/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 3-(9-chloro-1-methylpyrazolo[4,3-b]quinolin-7-yl)prop-2-enoate?
ethyl 3-(9-chloro-1-methylpyrazolo[4,3-b]quinolin-7-yl)prop-2-enoate has a molecular weight of 315.76 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(9-chloro-1-methylpyrazolo[4,3-b]quinolin-7-yl)prop-2-enoate is sourced from PubChem (CID 91122905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).