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

C18H13ClF3N5 — CID 164612203

IUPAC1-chloro-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(Cl)c3c2c2c1CCCC2
InChIInChI=1S/C18H13ClF3N5/c19-17-14-12(25-27-17)6-5-11-13(14)8-3-1-2-4-9(8)15(24-11)10-7-23-26-16(10)18(20,21)22/h5-7H,1-4H2,(H,23,26)(H,25,27)
InChIKeyPVQWLLLGWWFRTP-UHFFFAOYSA-N
MW391.78 g/mol
LogP5.05
Rot. Bonds1

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

1-chloro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine (PubChem CID 164612203) has the molecular formula C18H13ClF3N5 and a molecular weight of 391.78 g/mol. Its IUPAC name is 1-chloro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine.

Molecular Properties

Compound Name1-chloro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine
PubChem CID164612203
Molecular FormulaC18H13ClF3N5
Molecular Weight391.78 g/mol
Exact Mass391.08
IUPAC Name1-chloro-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(Cl)c3c2c2c1CCCC2
InChIInChI=1S/C18H13ClF3N5/c19-17-14-12(25-27-17)6-5-11-13(14)8-3-1-2-4-9(8)15(24-11)10-7-23-26-16(10)18(20,21)22/h5-7H,1-4H2,(H,23,26)(H,25,27)
InChIKeyPVQWLLLGWWFRTP-UHFFFAOYSA-N
XLogP5.05
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.78
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine?
The IUPAC name of 1-chloro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine (CID 164612203) is 1-chloro-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-chloro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine?
The canonical SMILES for 1-chloro-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(Cl)c3c2c2c1CCCC2.
What is the InChIKey of 1-chloro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine?
The InChIKey is PVQWLLLGWWFRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5/c19-17-14-12(25-27-17)6-5-11-13(14)8-3-1-2-4-9(8)15(24-11)10-7-23-26-16(10)18(20,21)22/h5-7H,1-4H2,(H,23,26)(H,25,27).
What are the key properties of 1-chloro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine?
1-chloro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine has a molecular weight of 391.78 g/mol, XLogP of 5.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine is sourced from PubChem (CID 164612203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).