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

C20H16F3N5O2 — CID 152508483

IUPACmethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxylate
SMILESCOC(=O)c1n[nH]c2ccc3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4
InChIInChI=1S/C20H16F3N5O2/c1-30-19(29)17-15-13(26-27-17)7-6-12-14(15)9-4-2-3-5-10(9)16(25-12)11-8-24-28-18(11)20(21,22)23/h6-8H,2-5H2,1H3,(H,24,28)(H,26,27)
InChIKeyYEZBSIRGIFHGMG-UHFFFAOYSA-N
MW415.38 g/mol
LogP4.19
Rot. Bonds2

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

methyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxylate (PubChem CID 152508483) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is methyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxylate
PubChem CID152508483
Molecular FormulaC20H16F3N5O2
Molecular Weight415.38 g/mol
Exact Mass415.13
IUPAC Namemethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxylate
SMILESCOC(=O)c1n[nH]c2ccc3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4
InChIInChI=1S/C20H16F3N5O2/c1-30-19(29)17-15-13(26-27-17)7-6-12-14(15)9-4-2-3-5-10(9)16(25-12)11-8-24-28-18(11)20(21,22)23/h6-8H,2-5H2,1H3,(H,24,28)(H,26,27)
InChIKeyYEZBSIRGIFHGMG-UHFFFAOYSA-N
XLogP4.19
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxylate?
The IUPAC name of methyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxylate (CID 152508483) is methyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxylate.
What is the SMILES notation for methyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxylate?
The canonical SMILES for methyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxylate is COC(=O)c1n[nH]c2ccc3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4.
What is the InChIKey of methyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxylate?
The InChIKey is YEZBSIRGIFHGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2/c1-30-19(29)17-15-13(26-27-17)7-6-12-14(15)9-4-2-3-5-10(9)16(25-12)11-8-24-28-18(11)20(21,22)23/h6-8H,2-5H2,1H3,(H,24,28)(H,26,27).
What are the key properties of methyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxylate?
methyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxylate has a molecular weight of 415.38 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxylate is sourced from PubChem (CID 152508483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).