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

C18H15F3N6 — CID 155151626

IUPAC7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-amine
SMILESNc1n[nH]c2ccc3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4
InChIInChI=1S/C18H15F3N6/c19-18(20,21)16-10(7-23-26-16)15-9-4-2-1-3-8(9)13-11(24-15)5-6-12-14(13)17(22)27-25-12/h5-7H,1-4H2,(H,23,26)(H3,22,25,27)
InChIKeyKHXZANWZQLUVGY-UHFFFAOYSA-N
MW372.35 g/mol
LogP3.98
Rot. Bonds1

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

7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-amine (PubChem CID 155151626) has the molecular formula C18H15F3N6 and a molecular weight of 372.35 g/mol. Its IUPAC name is 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-amine.

Molecular Properties

Compound Name7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-amine
PubChem CID155151626
Molecular FormulaC18H15F3N6
Molecular Weight372.35 g/mol
Exact Mass372.13
IUPAC Name7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-amine
SMILESNc1n[nH]c2ccc3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4
InChIInChI=1S/C18H15F3N6/c19-18(20,21)16-10(7-23-26-16)15-9-4-2-1-3-8(9)13-11(24-15)5-6-12-14(13)17(22)27-25-12/h5-7H,1-4H2,(H,23,26)(H3,22,25,27)
InChIKeyKHXZANWZQLUVGY-UHFFFAOYSA-N
XLogP3.98
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-amine?
The IUPAC name of 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-amine (CID 155151626) is 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-amine.
What is the SMILES notation for 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-amine?
The canonical SMILES for 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-amine is Nc1n[nH]c2ccc3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4.
What is the InChIKey of 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-amine?
The InChIKey is KHXZANWZQLUVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6/c19-18(20,21)16-10(7-23-26-16)15-9-4-2-1-3-8(9)13-11(24-15)5-6-12-14(13)17(22)27-25-12/h5-7H,1-4H2,(H,23,26)(H3,22,25,27).
What are the key properties of 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-amine?
7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-amine has a molecular weight of 372.35 g/mol, XLogP of 3.98, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-amine is sourced from PubChem (CID 155151626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).