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

C25H20F3N5O — CID 155151608

IUPAC4-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1n[nH]c2ccc3nc(-c4ccc(O)cc4)c4c(c3c12)CCCC4
InChIInChI=1S/C25H20F3N5O/c1-33-19(12-20(32-33)25(26,27)28)24-22-18(30-31-24)11-10-17-21(22)15-4-2-3-5-16(15)23(29-17)13-6-8-14(34)9-7-13/h6-12,34H,2-5H2,1H3,(H,30,31)
InChIKeyPKMQPMJITHODGQ-UHFFFAOYSA-N
MW463.46 g/mol
LogP5.78
Rot. Bonds2

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

4-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol (PubChem CID 155151608) has the molecular formula C25H20F3N5O and a molecular weight of 463.46 g/mol. Its IUPAC name is 4-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol.

Molecular Properties

Compound Name4-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol
PubChem CID155151608
Molecular FormulaC25H20F3N5O
Molecular Weight463.46 g/mol
Exact Mass463.16
IUPAC Name4-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1n[nH]c2ccc3nc(-c4ccc(O)cc4)c4c(c3c12)CCCC4
InChIInChI=1S/C25H20F3N5O/c1-33-19(12-20(32-33)25(26,27)28)24-22-18(30-31-24)11-10-17-21(22)15-4-2-3-5-16(15)23(29-17)13-6-8-14(34)9-7-13/h6-12,34H,2-5H2,1H3,(H,30,31)
InChIKeyPKMQPMJITHODGQ-UHFFFAOYSA-N
XLogP5.78
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol?
The IUPAC name of 4-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol (CID 155151608) is 4-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol.
What is the SMILES notation for 4-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol?
The canonical SMILES for 4-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol is Cn1nc(C(F)(F)F)cc1-c1n[nH]c2ccc3nc(-c4ccc(O)cc4)c4c(c3c12)CCCC4.
What is the InChIKey of 4-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol?
The InChIKey is PKMQPMJITHODGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O/c1-33-19(12-20(32-33)25(26,27)28)24-22-18(30-31-24)11-10-17-21(22)15-4-2-3-5-16(15)23(29-17)13-6-8-14(34)9-7-13/h6-12,34H,2-5H2,1H3,(H,30,31).
What are the key properties of 4-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol?
4-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol has a molecular weight of 463.46 g/mol, XLogP of 5.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol is sourced from PubChem (CID 155151608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).