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

C19H15F4N5 — CID 155151783

IUPAC5-fluoro-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine
SMILESCc1[nH]nc2cc(F)c3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4
InChIInChI=1S/C19H15F4N5/c1-8-14-13(27-26-8)6-12(20)17-15(14)9-4-2-3-5-10(9)16(25-17)11-7-24-28-18(11)19(21,22)23/h6-7H,2-5H2,1H3,(H,24,28)(H,26,27)
InChIKeyPHLVHKVYPBUWOL-UHFFFAOYSA-N
MW389.36 g/mol
LogP4.85
Rot. Bonds1

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

5-fluoro-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine (PubChem CID 155151783) has the molecular formula C19H15F4N5 and a molecular weight of 389.36 g/mol. Its IUPAC name is 5-fluoro-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine.

Molecular Properties

Compound Name5-fluoro-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine
PubChem CID155151783
Molecular FormulaC19H15F4N5
Molecular Weight389.36 g/mol
Exact Mass389.13
IUPAC Name5-fluoro-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine
SMILESCc1[nH]nc2cc(F)c3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4
InChIInChI=1S/C19H15F4N5/c1-8-14-13(27-26-8)6-12(20)17-15(14)9-4-2-3-5-10(9)16(25-17)11-7-24-28-18(11)19(21,22)23/h6-7H,2-5H2,1H3,(H,24,28)(H,26,27)
InChIKeyPHLVHKVYPBUWOL-UHFFFAOYSA-N
XLogP4.85
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine?
The IUPAC name of 5-fluoro-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine (CID 155151783) is 5-fluoro-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine.
What is the SMILES notation for 5-fluoro-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine?
The canonical SMILES for 5-fluoro-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine is Cc1[nH]nc2cc(F)c3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4.
What is the InChIKey of 5-fluoro-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine?
The InChIKey is PHLVHKVYPBUWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N5/c1-8-14-13(27-26-8)6-12(20)17-15(14)9-4-2-3-5-10(9)16(25-17)11-7-24-28-18(11)19(21,22)23/h6-7H,2-5H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 5-fluoro-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine?
5-fluoro-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine has a molecular weight of 389.36 g/mol, XLogP of 4.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-methyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine is sourced from PubChem (CID 155151783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).