3-(1-methylpyrazol-4-yl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one

C33H25N5O — CID 136984189

IUPAC3-(1-methylpyrazol-4-yl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one
SMILESCn1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc4[nH]c(=O)ccc4cc23)cn1
InChIInChI=1S/C33H25N5O/c1-37-22-24(21-34-37)32-28-19-23-17-18-31(39)35-29(23)20-30(28)38(36-32)33(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-22H,1H3,(H,35,39)
InChIKeyVVYPXMACHVGSMD-UHFFFAOYSA-N
MW507.60 g/mol
LogP6.12
Rot. Bonds5

About 3-(1-methylpyrazol-4-yl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one

3-(1-methylpyrazol-4-yl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one (PubChem CID 136984189) has the molecular formula C33H25N5O and a molecular weight of 507.60 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one
PubChem CID136984189
Molecular FormulaC33H25N5O
Molecular Weight507.60 g/mol
Exact Mass507.21
IUPAC Name3-(1-methylpyrazol-4-yl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one
SMILESCn1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc4[nH]c(=O)ccc4cc23)cn1
InChIInChI=1S/C33H25N5O/c1-37-22-24(21-34-37)32-28-19-23-17-18-31(39)35-29(23)20-30(28)38(36-32)33(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-22H,1H3,(H,35,39)
InChIKeyVVYPXMACHVGSMD-UHFFFAOYSA-N
XLogP6.12
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one (CID 136984189) is 3-(1-methylpyrazol-4-yl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one is Cn1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc4[nH]c(=O)ccc4cc23)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one?
The InChIKey is VVYPXMACHVGSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N5O/c1-37-22-24(21-34-37)32-28-19-23-17-18-31(39)35-29(23)20-30(28)38(36-32)33(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-22H,1H3,(H,35,39).
What are the key properties of 3-(1-methylpyrazol-4-yl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one?
3-(1-methylpyrazol-4-yl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one has a molecular weight of 507.60 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one is sourced from PubChem (CID 136984189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).