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

C18H13F3IN5 — CID 152665781

IUPAC1-iodo-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine
SMILESFC(F)(F)c1[nH]ncc1-c1nc2ccc3n[nH]c(I)c3c2c2c1CCCC2
InChIInChI=1S/C18H13F3IN5/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)(H,25,27)
InChIKeyZKMCBDJTPIOLBR-UHFFFAOYSA-N
MW483.24 g/mol
LogP5.00
Rot. Bonds1

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

1-iodo-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine (PubChem CID 152665781) has the molecular formula C18H13F3IN5 and a molecular weight of 483.24 g/mol. Its IUPAC name is 1-iodo-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine.

Molecular Properties

Compound Name1-iodo-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine
PubChem CID152665781
Molecular FormulaC18H13F3IN5
Molecular Weight483.24 g/mol
Exact Mass483.02
IUPAC Name1-iodo-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine
SMILESFC(F)(F)c1[nH]ncc1-c1nc2ccc3n[nH]c(I)c3c2c2c1CCCC2
InChIInChI=1S/C18H13F3IN5/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)(H,25,27)
InChIKeyZKMCBDJTPIOLBR-UHFFFAOYSA-N
XLogP5.00
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.24
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine?
The IUPAC name of 1-iodo-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine (CID 152665781) is 1-iodo-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine.
What is the SMILES notation for 1-iodo-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine?
The canonical SMILES for 1-iodo-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine is FC(F)(F)c1[nH]ncc1-c1nc2ccc3n[nH]c(I)c3c2c2c1CCCC2.
What is the InChIKey of 1-iodo-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine?
The InChIKey is ZKMCBDJTPIOLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3IN5/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)(H,25,27).
What are the key properties of 1-iodo-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine?
1-iodo-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine has a molecular weight of 483.24 g/mol, XLogP of 5.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine is sourced from PubChem (CID 152665781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).