3-amino-7-chloro-2-[1-(4-chlorophenyl)piperidin-4-yl]-1H-pyrazolo[5,1-b]quinazolin-9-one

C21H19Cl2N5O — CID 156805523

IUPAC3-amino-7-chloro-2-[1-(4-chlorophenyl)piperidin-4-yl]-1H-pyrazolo[5,1-b]quinazolin-9-one
SMILESNc1c(C2CCN(c3ccc(Cl)cc3)CC2)[nH]n2c(=O)c3cc(Cl)ccc3nc12
InChIInChI=1S/C21H19Cl2N5O/c22-13-1-4-15(5-2-13)27-9-7-12(8-10-27)19-18(24)20-25-17-6-3-14(23)11-16(17)21(29)28(20)26-19/h1-6,11-12,26H,7-10,24H2
InChIKeyCVRKFVLRNGTCFM-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.45
Rot. Bonds2

About 3-amino-7-chloro-2-[1-(4-chlorophenyl)piperidin-4-yl]-1H-pyrazolo[5,1-b]quinazolin-9-one

3-amino-7-chloro-2-[1-(4-chlorophenyl)piperidin-4-yl]-1H-pyrazolo[5,1-b]quinazolin-9-one (PubChem CID 156805523) has the molecular formula C21H19Cl2N5O and a molecular weight of 428.32 g/mol. Its IUPAC name is 3-amino-7-chloro-2-[1-(4-chlorophenyl)piperidin-4-yl]-1H-pyrazolo[5,1-b]quinazolin-9-one.

Molecular Properties

Compound Name3-amino-7-chloro-2-[1-(4-chlorophenyl)piperidin-4-yl]-1H-pyrazolo[5,1-b]quinazolin-9-one
PubChem CID156805523
Molecular FormulaC21H19Cl2N5O
Molecular Weight428.32 g/mol
Exact Mass427.10
IUPAC Name3-amino-7-chloro-2-[1-(4-chlorophenyl)piperidin-4-yl]-1H-pyrazolo[5,1-b]quinazolin-9-one
SMILESNc1c(C2CCN(c3ccc(Cl)cc3)CC2)[nH]n2c(=O)c3cc(Cl)ccc3nc12
InChIInChI=1S/C21H19Cl2N5O/c22-13-1-4-15(5-2-13)27-9-7-12(8-10-27)19-18(24)20-25-17-6-3-14(23)11-16(17)21(29)28(20)26-19/h1-6,11-12,26H,7-10,24H2
InChIKeyCVRKFVLRNGTCFM-UHFFFAOYSA-N
XLogP4.45
TPSA79.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-chloro-2-[1-(4-chlorophenyl)piperidin-4-yl]-1H-pyrazolo[5,1-b]quinazolin-9-one?
The IUPAC name of 3-amino-7-chloro-2-[1-(4-chlorophenyl)piperidin-4-yl]-1H-pyrazolo[5,1-b]quinazolin-9-one (CID 156805523) is 3-amino-7-chloro-2-[1-(4-chlorophenyl)piperidin-4-yl]-1H-pyrazolo[5,1-b]quinazolin-9-one.
What is the SMILES notation for 3-amino-7-chloro-2-[1-(4-chlorophenyl)piperidin-4-yl]-1H-pyrazolo[5,1-b]quinazolin-9-one?
The canonical SMILES for 3-amino-7-chloro-2-[1-(4-chlorophenyl)piperidin-4-yl]-1H-pyrazolo[5,1-b]quinazolin-9-one is Nc1c(C2CCN(c3ccc(Cl)cc3)CC2)[nH]n2c(=O)c3cc(Cl)ccc3nc12.
What is the InChIKey of 3-amino-7-chloro-2-[1-(4-chlorophenyl)piperidin-4-yl]-1H-pyrazolo[5,1-b]quinazolin-9-one?
The InChIKey is CVRKFVLRNGTCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O/c22-13-1-4-15(5-2-13)27-9-7-12(8-10-27)19-18(24)20-25-17-6-3-14(23)11-16(17)21(29)28(20)26-19/h1-6,11-12,26H,7-10,24H2.
What are the key properties of 3-amino-7-chloro-2-[1-(4-chlorophenyl)piperidin-4-yl]-1H-pyrazolo[5,1-b]quinazolin-9-one?
3-amino-7-chloro-2-[1-(4-chlorophenyl)piperidin-4-yl]-1H-pyrazolo[5,1-b]quinazolin-9-one has a molecular weight of 428.32 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-chloro-2-[1-(4-chlorophenyl)piperidin-4-yl]-1H-pyrazolo[5,1-b]quinazolin-9-one is sourced from PubChem (CID 156805523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).