9-(4-chloro-3-nitrophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one

C16H13ClN4O3 — CID 135407026

IUPAC9-(4-chloro-3-nitrophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1ccc(Cl)c([N+](=O)[O-])c1)n1nccc1N2
InChIInChI=1S/C16H13ClN4O3/c17-10-5-4-9(8-12(10)21(23)24)16-15-11(2-1-3-13(15)22)19-14-6-7-18-20(14)16/h4-8,16,19H,1-3H2
InChIKeyVVHAZPHRMGEZDY-UHFFFAOYSA-N
MW344.76 g/mol
LogP3.47
Rot. Bonds2

About 9-(4-chloro-3-nitrophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one

9-(4-chloro-3-nitrophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one (PubChem CID 135407026) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is 9-(4-chloro-3-nitrophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(4-chloro-3-nitrophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one
PubChem CID135407026
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name9-(4-chloro-3-nitrophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1ccc(Cl)c([N+](=O)[O-])c1)n1nccc1N2
InChIInChI=1S/C16H13ClN4O3/c17-10-5-4-9(8-12(10)21(23)24)16-15-11(2-1-3-13(15)22)19-14-6-7-18-20(14)16/h4-8,16,19H,1-3H2
InChIKeyVVHAZPHRMGEZDY-UHFFFAOYSA-N
XLogP3.47
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chloro-3-nitrophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(4-chloro-3-nitrophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one (CID 135407026) is 9-(4-chloro-3-nitrophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(4-chloro-3-nitrophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(4-chloro-3-nitrophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1ccc(Cl)c([N+](=O)[O-])c1)n1nccc1N2.
What is the InChIKey of 9-(4-chloro-3-nitrophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one?
The InChIKey is VVHAZPHRMGEZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c17-10-5-4-9(8-12(10)21(23)24)16-15-11(2-1-3-13(15)22)19-14-6-7-18-20(14)16/h4-8,16,19H,1-3H2.
What are the key properties of 9-(4-chloro-3-nitrophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one?
9-(4-chloro-3-nitrophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 344.76 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chloro-3-nitrophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135407026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).