N-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine

C23H20ClFN4 — CID 3230142

IUPACN-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
SMILESFc1cccc(-c2cc3nc4c(c(NCc5ccccc5Cl)n3n2)CCCC4)c1
InChIInChI=1S/C23H20ClFN4/c24-19-10-3-1-6-16(19)14-26-23-18-9-2-4-11-20(18)27-22-13-21(28-29(22)23)15-7-5-8-17(25)12-15/h1,3,5-8,10,12-13,26H,2,4,9,11,14H2
InChIKeyQBXDRKLUBHZHKY-UHFFFAOYSA-N
MW406.89 g/mol
LogP5.68
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine

N-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine (PubChem CID 3230142) has the molecular formula C23H20ClFN4 and a molecular weight of 406.89 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
PubChem CID3230142
Molecular FormulaC23H20ClFN4
Molecular Weight406.89 g/mol
Exact Mass406.14
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
SMILESFc1cccc(-c2cc3nc4c(c(NCc5ccccc5Cl)n3n2)CCCC4)c1
InChIInChI=1S/C23H20ClFN4/c24-19-10-3-1-6-16(19)14-26-23-18-9-2-4-11-20(18)27-22-13-21(28-29(22)23)15-7-5-8-17(25)12-15/h1,3,5-8,10,12-13,26H,2,4,9,11,14H2
InChIKeyQBXDRKLUBHZHKY-UHFFFAOYSA-N
XLogP5.68
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.89
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine (CID 3230142) is N-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine is Fc1cccc(-c2cc3nc4c(c(NCc5ccccc5Cl)n3n2)CCCC4)c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine?
The InChIKey is QBXDRKLUBHZHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4/c24-19-10-3-1-6-16(19)14-26-23-18-9-2-4-11-20(18)27-22-13-21(28-29(22)23)15-7-5-8-17(25)12-15/h1,3,5-8,10,12-13,26H,2,4,9,11,14H2.
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine?
N-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine has a molecular weight of 406.89 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine is sourced from PubChem (CID 3230142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).