2-[2-(4-chlorophenoxy)ethyl]-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile

C19H13ClN4O2 — CID 135383104

IUPAC2-[2-(4-chlorophenoxy)ethyl]-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
SMILESN#Cc1c(CCOc2ccc(Cl)cc2)[nH]n2c(=O)c3ccccc3nc12
InChIInChI=1S/C19H13ClN4O2/c20-12-5-7-13(8-6-12)26-10-9-17-15(11-21)18-22-16-4-2-1-3-14(16)19(25)24(18)23-17/h1-8,23H,9-10H2
InChIKeyUYSXAPMEZDDHKA-UHFFFAOYSA-N
MW364.79 g/mol
LogP3.32
Rot. Bonds4

About 2-[2-(4-chlorophenoxy)ethyl]-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile

2-[2-(4-chlorophenoxy)ethyl]-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile (PubChem CID 135383104) has the molecular formula C19H13ClN4O2 and a molecular weight of 364.79 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethyl]-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethyl]-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
PubChem CID135383104
Molecular FormulaC19H13ClN4O2
Molecular Weight364.79 g/mol
Exact Mass364.07
IUPAC Name2-[2-(4-chlorophenoxy)ethyl]-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
SMILESN#Cc1c(CCOc2ccc(Cl)cc2)[nH]n2c(=O)c3ccccc3nc12
InChIInChI=1S/C19H13ClN4O2/c20-12-5-7-13(8-6-12)26-10-9-17-15(11-21)18-22-16-4-2-1-3-14(16)19(25)24(18)23-17/h1-8,23H,9-10H2
InChIKeyUYSXAPMEZDDHKA-UHFFFAOYSA-N
XLogP3.32
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethyl]-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethyl]-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile (CID 135383104) is 2-[2-(4-chlorophenoxy)ethyl]-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethyl]-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethyl]-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile is N#Cc1c(CCOc2ccc(Cl)cc2)[nH]n2c(=O)c3ccccc3nc12.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethyl]-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
The InChIKey is UYSXAPMEZDDHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O2/c20-12-5-7-13(8-6-12)26-10-9-17-15(11-21)18-22-16-4-2-1-3-14(16)19(25)24(18)23-17/h1-8,23H,9-10H2.
What are the key properties of 2-[2-(4-chlorophenoxy)ethyl]-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
2-[2-(4-chlorophenoxy)ethyl]-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile has a molecular weight of 364.79 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethyl]-9-oxo-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile is sourced from PubChem (CID 135383104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).