2-[4-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]acetic acid

C24H20N6O3 — CID 155151606

IUPAC2-[4-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2n[nH]c3ccc4nc(-c5ccc(O)cc5)c5c(c4c23)CCCC5)nn1
InChIInChI=1S/C24H20N6O3/c31-14-7-5-13(6-8-14)23-16-4-2-1-3-15(16)21-17(25-23)9-10-18-22(21)24(28-26-18)19-11-30(29-27-19)12-20(32)33/h5-11,31H,1-4,12H2,(H,26,28)(H,32,33)
InChIKeyAASKDNNPZBFNPR-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.71
Rot. Bonds4

About 2-[4-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]acetic acid

2-[4-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]acetic acid (PubChem CID 155151606) has the molecular formula C24H20N6O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-[4-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]acetic acid
PubChem CID155151606
Molecular FormulaC24H20N6O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name2-[4-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2n[nH]c3ccc4nc(-c5ccc(O)cc5)c5c(c4c23)CCCC5)nn1
InChIInChI=1S/C24H20N6O3/c31-14-7-5-13(6-8-14)23-16-4-2-1-3-15(16)21-17(25-23)9-10-18-22(21)24(28-26-18)19-11-30(29-27-19)12-20(32)33/h5-11,31H,1-4,12H2,(H,26,28)(H,32,33)
InChIKeyAASKDNNPZBFNPR-UHFFFAOYSA-N
XLogP3.71
TPSA129.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]acetic acid (CID 155151606) is 2-[4-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(-c2n[nH]c3ccc4nc(-c5ccc(O)cc5)c5c(c4c23)CCCC5)nn1.
What is the InChIKey of 2-[4-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]acetic acid?
The InChIKey is AASKDNNPZBFNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3/c31-14-7-5-13(6-8-14)23-16-4-2-1-3-15(16)21-17(25-23)9-10-18-22(21)24(28-26-18)19-11-30(29-27-19)12-20(32)33/h5-11,31H,1-4,12H2,(H,26,28)(H,32,33).
What are the key properties of 2-[4-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]acetic acid?
2-[4-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]acetic acid has a molecular weight of 440.46 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]triazol-1-yl]acetic acid is sourced from PubChem (CID 155151606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).