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

C18H13F4N5 — CID 164624891

IUPAC1-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine
SMILESFc1[nH]nc2ccc3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4
InChIInChI=1S/C18H13F4N5/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)
InChIKeyZDGXUOBMWOXIHO-UHFFFAOYSA-N
MW375.33 g/mol
LogP4.54
Rot. Bonds1

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

1-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine (PubChem CID 164624891) has the molecular formula C18H13F4N5 and a molecular weight of 375.33 g/mol. Its IUPAC name is 1-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine.

Molecular Properties

Compound Name1-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine
PubChem CID164624891
Molecular FormulaC18H13F4N5
Molecular Weight375.33 g/mol
Exact Mass375.11
IUPAC Name1-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine
SMILESFc1[nH]nc2ccc3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4
InChIInChI=1S/C18H13F4N5/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)
InChIKeyZDGXUOBMWOXIHO-UHFFFAOYSA-N
XLogP4.54
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-amine
CID 155151626
1-pyridin-4-ylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine
CID 155151798
11-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene
CID 150409843
N',N'-dimethyl-N-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethane-1,2-diamine
CID 155151627
cyclopentyl-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-3-yl]methanol
CID 166867789
N-(1H-pyrazol-4-yl)-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide
CID 155151753
N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide
CID 155151754
[1-[2-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethylidene]azanium
CID 142445478
N-(4,6-dimethylpyrimidin-2-yl)-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-amine
CID 155151708
7-(5-methyl-1H-pyrazol-4-yl)-1-pyridin-4-yl-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine
CID 158744167
N,N,N'-trimethyl-N'-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]ethane-1,2-diamine
CID 155151683
4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyrazole-5-carboxamide
CID 155151663

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine?
The IUPAC name of 1-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine (CID 164624891) is 1-fluoro-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-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine?
The canonical SMILES for 1-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine is Fc1[nH]nc2ccc3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4.
What is the InChIKey of 1-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine?
The InChIKey is ZDGXUOBMWOXIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N5/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-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine?
1-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine has a molecular weight of 375.33 g/mol, XLogP of 4.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine is sourced from PubChem (CID 164624891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).