ethyl 8-(4-fluorophenyl)-1-trityl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

C37H29FN4O2 — CID 67975472

IUPACethyl 8-(4-fluorophenyl)-1-trityl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2c1CCc1cnc(-c3ccc(F)cc3)nc1-2
InChIInChI=1S/C37H29FN4O2/c1-2-44-36(43)33-31-23-20-26-24-39-35(25-18-21-30(38)22-19-25)40-32(26)34(31)42(41-33)37(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-19,21-22,24H,2,20,23H2,1H3
InChIKeyBHDQABOIKBOGJL-UHFFFAOYSA-N
MW580.66 g/mol
LogP7.26
Rot. Bonds7

About ethyl 8-(4-fluorophenyl)-1-trityl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

ethyl 8-(4-fluorophenyl)-1-trityl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 67975472) has the molecular formula C37H29FN4O2 and a molecular weight of 580.66 g/mol. Its IUPAC name is ethyl 8-(4-fluorophenyl)-1-trityl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-(4-fluorophenyl)-1-trityl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
PubChem CID67975472
Molecular FormulaC37H29FN4O2
Molecular Weight580.66 g/mol
Exact Mass580.23
IUPAC Nameethyl 8-(4-fluorophenyl)-1-trityl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2c1CCc1cnc(-c3ccc(F)cc3)nc1-2
InChIInChI=1S/C37H29FN4O2/c1-2-44-36(43)33-31-23-20-26-24-39-35(25-18-21-30(38)22-19-25)40-32(26)34(31)42(41-33)37(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-19,21-22,24H,2,20,23H2,1H3
InChIKeyBHDQABOIKBOGJL-UHFFFAOYSA-N
XLogP7.26
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 8-(4-fluorophenyl)-1-trityl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The IUPAC name of ethyl 8-(4-fluorophenyl)-1-trityl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (CID 67975472) is ethyl 8-(4-fluorophenyl)-1-trityl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 8-(4-fluorophenyl)-1-trityl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 8-(4-fluorophenyl)-1-trityl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is CCOC(=O)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2c1CCc1cnc(-c3ccc(F)cc3)nc1-2.
What is the InChIKey of ethyl 8-(4-fluorophenyl)-1-trityl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The InChIKey is BHDQABOIKBOGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29FN4O2/c1-2-44-36(43)33-31-23-20-26-24-39-35(25-18-21-30(38)22-19-25)40-32(26)34(31)42(41-33)37(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-19,21-22,24H,2,20,23H2,1H3.
What are the key properties of ethyl 8-(4-fluorophenyl)-1-trityl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
ethyl 8-(4-fluorophenyl)-1-trityl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 580.66 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(4-fluorophenyl)-1-trityl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 67975472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).