9-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline

C24H30FN5O — CID 3230152

IUPAC9-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
SMILESCCOCCN1CCN(c2c3c(nc4cc(-c5cccc(F)c5)nn24)CCCC3)CC1
InChIInChI=1S/C24H30FN5O/c1-2-31-15-14-28-10-12-29(13-11-28)24-20-8-3-4-9-21(20)26-23-17-22(27-30(23)24)18-6-5-7-19(25)16-18/h5-7,16-17H,2-4,8-15H2,1H3
InChIKeyPYYCXABSBXBBQD-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.57
Rot. Bonds6

About 9-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline

9-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline (PubChem CID 3230152) has the molecular formula C24H30FN5O and a molecular weight of 423.54 g/mol. Its IUPAC name is 9-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name9-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
PubChem CID3230152
Molecular FormulaC24H30FN5O
Molecular Weight423.54 g/mol
Exact Mass423.24
IUPAC Name9-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
SMILESCCOCCN1CCN(c2c3c(nc4cc(-c5cccc(F)c5)nn24)CCCC3)CC1
InChIInChI=1S/C24H30FN5O/c1-2-31-15-14-28-10-12-29(13-11-28)24-20-8-3-4-9-21(20)26-23-17-22(27-30(23)24)18-6-5-7-19(25)16-18/h5-7,16-17H,2-4,8-15H2,1H3
InChIKeyPYYCXABSBXBBQD-UHFFFAOYSA-N
XLogP3.57
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
The IUPAC name of 9-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline (CID 3230152) is 9-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline.
What is the SMILES notation for 9-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
The canonical SMILES for 9-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline is CCOCCN1CCN(c2c3c(nc4cc(-c5cccc(F)c5)nn24)CCCC3)CC1.
What is the InChIKey of 9-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
The InChIKey is PYYCXABSBXBBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O/c1-2-31-15-14-28-10-12-29(13-11-28)24-20-8-3-4-9-21(20)26-23-17-22(27-30(23)24)18-6-5-7-19(25)16-18/h5-7,16-17H,2-4,8-15H2,1H3.
What are the key properties of 9-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
9-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline has a molecular weight of 423.54 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline is sourced from PubChem (CID 3230152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).