ethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylate

C21H18F3N5O2 — CID 155151781

IUPACethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylate
SMILESCCOC(=O)C1CCc2c(c(-c3cn[nH]c3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIInChI=1S/C21H18F3N5O2/c1-2-31-20(30)10-3-4-11-12(7-10)18(14-9-26-29-19(14)21(22,23)24)27-16-6-5-15-13(17(11)16)8-25-28-15/h5-6,8-10H,2-4,7H2,1H3,(H,25,28)(H,26,29)
InChIKeyKWLUBUXQTWBTEJ-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.19
Rot. Bonds3

About ethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylate

ethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylate (PubChem CID 155151781) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is ethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylate.

Molecular Properties

Compound Nameethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylate
PubChem CID155151781
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Nameethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylate
SMILESCCOC(=O)C1CCc2c(c(-c3cn[nH]c3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIInChI=1S/C21H18F3N5O2/c1-2-31-20(30)10-3-4-11-12(7-10)18(14-9-26-29-19(14)21(22,23)24)27-16-6-5-15-13(17(11)16)8-25-28-15/h5-6,8-10H,2-4,7H2,1H3,(H,25,28)(H,26,29)
InChIKeyKWLUBUXQTWBTEJ-UHFFFAOYSA-N
XLogP4.19
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylate?
The IUPAC name of ethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylate (CID 155151781) is ethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylate.
What is the SMILES notation for ethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylate?
The canonical SMILES for ethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylate is CCOC(=O)C1CCc2c(c(-c3cn[nH]c3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1.
What is the InChIKey of ethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylate?
The InChIKey is KWLUBUXQTWBTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-2-31-20(30)10-3-4-11-12(7-10)18(14-9-26-29-19(14)21(22,23)24)27-16-6-5-15-13(17(11)16)8-25-28-15/h5-6,8-10H,2-4,7H2,1H3,(H,25,28)(H,26,29).
What are the key properties of ethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylate?
ethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylate has a molecular weight of 429.40 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylate is sourced from PubChem (CID 155151781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).