N-(4-cyanophenyl)-7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxamide

C28H21N5O2 — CID 142445418

IUPACN-(4-cyanophenyl)-7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxamide
SMILESN#Cc1ccc(NC(=O)C2CCc3c(c(-c4ccc(O)cc4)nc4ccc5[nH]ncc5c34)C2)cc1
InChIInChI=1S/C28H21N5O2/c29-14-16-1-6-19(7-2-16)31-28(35)18-5-10-21-22(13-18)27(17-3-8-20(34)9-4-17)32-25-12-11-24-23(26(21)25)15-30-33-24/h1-4,6-9,11-12,15,18,34H,5,10,13H2,(H,30,33)(H,31,35)
InChIKeyQTDSSBVBCKUJKI-UHFFFAOYSA-N
MW459.51 g/mol
LogP5.10
Rot. Bonds3

About N-(4-cyanophenyl)-7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxamide

N-(4-cyanophenyl)-7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxamide (PubChem CID 142445418) has the molecular formula C28H21N5O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-(4-cyanophenyl)-7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxamide
PubChem CID142445418
Molecular FormulaC28H21N5O2
Molecular Weight459.51 g/mol
Exact Mass459.17
IUPAC NameN-(4-cyanophenyl)-7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxamide
SMILESN#Cc1ccc(NC(=O)C2CCc3c(c(-c4ccc(O)cc4)nc4ccc5[nH]ncc5c34)C2)cc1
InChIInChI=1S/C28H21N5O2/c29-14-16-1-6-19(7-2-16)31-28(35)18-5-10-21-22(13-18)27(17-3-8-20(34)9-4-17)32-25-12-11-24-23(26(21)25)15-30-33-24/h1-4,6-9,11-12,15,18,34H,5,10,13H2,(H,30,33)(H,31,35)
InChIKeyQTDSSBVBCKUJKI-UHFFFAOYSA-N
XLogP5.10
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxamide (CID 142445418) is N-(4-cyanophenyl)-7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxamide is N#Cc1ccc(NC(=O)C2CCc3c(c(-c4ccc(O)cc4)nc4ccc5[nH]ncc5c34)C2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxamide?
The InChIKey is QTDSSBVBCKUJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O2/c29-14-16-1-6-19(7-2-16)31-28(35)18-5-10-21-22(13-18)27(17-3-8-20(34)9-4-17)32-25-12-11-24-23(26(21)25)15-30-33-24/h1-4,6-9,11-12,15,18,34H,5,10,13H2,(H,30,33)(H,31,35).
What are the key properties of N-(4-cyanophenyl)-7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxamide?
N-(4-cyanophenyl)-7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 5.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxamide is sourced from PubChem (CID 142445418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).