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

C23H17F3N6O2S — CID 155151798

IUPAC1-pyridin-4-ylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine
SMILESO=S(=O)(c1ccncc1)c1[nH]nc2ccc3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4
InChIInChI=1S/C23H17F3N6O2S/c24-23(25,26)21-15(11-28-31-21)20-14-4-2-1-3-13(14)18-16(29-20)5-6-17-19(18)22(32-30-17)35(33,34)12-7-9-27-10-8-12/h5-11H,1-4H2,(H,28,31)(H,30,32)
InChIKeyVVHISWYUXDSIHU-UHFFFAOYSA-N
MW498.49 g/mol
LogP4.63
Rot. Bonds3

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

1-pyridin-4-ylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine (PubChem CID 155151798) has the molecular formula C23H17F3N6O2S and a molecular weight of 498.49 g/mol. Its IUPAC name is 1-pyridin-4-ylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine.

Molecular Properties

Compound Name1-pyridin-4-ylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine
PubChem CID155151798
Molecular FormulaC23H17F3N6O2S
Molecular Weight498.49 g/mol
Exact Mass498.11
IUPAC Name1-pyridin-4-ylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine
SMILESO=S(=O)(c1ccncc1)c1[nH]nc2ccc3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4
InChIInChI=1S/C23H17F3N6O2S/c24-23(25,26)21-15(11-28-31-21)20-14-4-2-1-3-13(14)18-16(29-20)5-6-17-19(18)22(32-30-17)35(33,34)12-7-9-27-10-8-12/h5-11H,1-4H2,(H,28,31)(H,30,32)
InChIKeyVVHISWYUXDSIHU-UHFFFAOYSA-N
XLogP4.63
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-ylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine?
The IUPAC name of 1-pyridin-4-ylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine (CID 155151798) is 1-pyridin-4-ylsulfonyl-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-pyridin-4-ylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine?
The canonical SMILES for 1-pyridin-4-ylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine is O=S(=O)(c1ccncc1)c1[nH]nc2ccc3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4.
What is the InChIKey of 1-pyridin-4-ylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine?
The InChIKey is VVHISWYUXDSIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O2S/c24-23(25,26)21-15(11-28-31-21)20-14-4-2-1-3-13(14)18-16(29-20)5-6-17-19(18)22(32-30-17)35(33,34)12-7-9-27-10-8-12/h5-11H,1-4H2,(H,28,31)(H,30,32).
What are the key properties of 1-pyridin-4-ylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine?
1-pyridin-4-ylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine has a molecular weight of 498.49 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-ylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine is sourced from PubChem (CID 155151798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).