5-[2-(4-methylpiperazin-1-yl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine

C25H28F3N7O — CID 155151767

IUPAC5-[2-(4-methylpiperazin-1-yl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine
SMILESCN1CCN(CCOc2cc3[nH]ncc3c3c4c(c(-c5cn[nH]c5C(F)(F)F)nc23)CCCC4)CC1
InChIInChI=1S/C25H28F3N7O/c1-34-6-8-35(9-7-34)10-11-36-20-12-19-17(13-29-32-19)21-15-4-2-3-5-16(15)22(31-23(20)21)18-14-30-33-24(18)25(26,27)28/h12-14H,2-11H2,1H3,(H,29,32)(H,30,33)
InChIKeyJNVSTUIEIDGTSB-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.03
Rot. Bonds5

About 5-[2-(4-methylpiperazin-1-yl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine

5-[2-(4-methylpiperazin-1-yl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine (PubChem CID 155151767) has the molecular formula C25H28F3N7O and a molecular weight of 499.54 g/mol. Its IUPAC name is 5-[2-(4-methylpiperazin-1-yl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine.

Molecular Properties

Compound Name5-[2-(4-methylpiperazin-1-yl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine
PubChem CID155151767
Molecular FormulaC25H28F3N7O
Molecular Weight499.54 g/mol
Exact Mass499.23
IUPAC Name5-[2-(4-methylpiperazin-1-yl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine
SMILESCN1CCN(CCOc2cc3[nH]ncc3c3c4c(c(-c5cn[nH]c5C(F)(F)F)nc23)CCCC4)CC1
InChIInChI=1S/C25H28F3N7O/c1-34-6-8-35(9-7-34)10-11-36-20-12-19-17(13-29-32-19)21-15-4-2-3-5-16(15)22(31-23(20)21)18-14-30-33-24(18)25(26,27)28/h12-14H,2-11H2,1H3,(H,29,32)(H,30,33)
InChIKeyJNVSTUIEIDGTSB-UHFFFAOYSA-N
XLogP4.03
TPSA85.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylpiperazin-1-yl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine?
The IUPAC name of 5-[2-(4-methylpiperazin-1-yl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine (CID 155151767) is 5-[2-(4-methylpiperazin-1-yl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine.
What is the SMILES notation for 5-[2-(4-methylpiperazin-1-yl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine?
The canonical SMILES for 5-[2-(4-methylpiperazin-1-yl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine is CN1CCN(CCOc2cc3[nH]ncc3c3c4c(c(-c5cn[nH]c5C(F)(F)F)nc23)CCCC4)CC1.
What is the InChIKey of 5-[2-(4-methylpiperazin-1-yl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine?
The InChIKey is JNVSTUIEIDGTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O/c1-34-6-8-35(9-7-34)10-11-36-20-12-19-17(13-29-32-19)21-15-4-2-3-5-16(15)22(31-23(20)21)18-14-30-33-24(18)25(26,27)28/h12-14H,2-11H2,1H3,(H,29,32)(H,30,33).
What are the key properties of 5-[2-(4-methylpiperazin-1-yl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine?
5-[2-(4-methylpiperazin-1-yl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine has a molecular weight of 499.54 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylpiperazin-1-yl)ethoxy]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine is sourced from PubChem (CID 155151767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).