6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C23H20ClN5O — CID 137101202

IUPAC6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@H](C)c2ccc(Cl)cc2)C(=O)N4)ccn1
InChIInChI=1S/C23H20ClN5O/c1-13-9-16(7-8-25-13)22-19-10-17-12-29(14(2)15-3-5-18(24)6-4-15)23(30)26-20(17)11-21(19)27-28-22/h3-11,14H,12H2,1-2H3,(H,26,30)(H,27,28)/t14-/m1/s1
InChIKeyJZQIHYLANHDFAJ-CQSZACIVSA-N
MW417.90 g/mol
LogP5.70
Rot. Bonds3

About 6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137101202) has the molecular formula C23H20ClN5O and a molecular weight of 417.90 g/mol. Its IUPAC name is 6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID137101202
Molecular FormulaC23H20ClN5O
Molecular Weight417.90 g/mol
Exact Mass417.14
IUPAC Name6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@H](C)c2ccc(Cl)cc2)C(=O)N4)ccn1
InChIInChI=1S/C23H20ClN5O/c1-13-9-16(7-8-25-13)22-19-10-17-12-29(14(2)15-3-5-18(24)6-4-15)23(30)26-20(17)11-21(19)27-28-22/h3-11,14H,12H2,1-2H3,(H,26,30)(H,27,28)/t14-/m1/s1
InChIKeyJZQIHYLANHDFAJ-CQSZACIVSA-N
XLogP5.70
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137101202) is 6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cc1cc(-c2n[nH]c3cc4c(cc23)CN([C@H](C)c2ccc(Cl)cc2)C(=O)N4)ccn1.
What is the InChIKey of 6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is JZQIHYLANHDFAJ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20ClN5O/c1-13-9-16(7-8-25-13)22-19-10-17-12-29(14(2)15-3-5-18(24)6-4-15)23(30)26-20(17)11-21(19)27-28-22/h3-11,14H,12H2,1-2H3,(H,26,30)(H,27,28)/t14-/m1/s1.
What are the key properties of 6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 417.90 g/mol, XLogP of 5.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137101202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).