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

C21H19F3N6O — CID 155151709

IUPACN,N-dimethyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide
SMILESCN(C)C(=O)c1n[nH]c2ccc3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4
InChIInChI=1S/C21H19F3N6O/c1-30(2)20(31)18-16-14(27-28-18)8-7-13-15(16)10-5-3-4-6-11(10)17(26-13)12-9-25-29-19(12)21(22,23)24/h7-9H,3-6H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyXIYTWVFSTLVHEO-UHFFFAOYSA-N
MW428.42 g/mol
LogP4.10
Rot. Bonds2

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

N,N-dimethyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide (PubChem CID 155151709) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is N,N-dimethyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide
PubChem CID155151709
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC NameN,N-dimethyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide
SMILESCN(C)C(=O)c1n[nH]c2ccc3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4
InChIInChI=1S/C21H19F3N6O/c1-30(2)20(31)18-16-14(27-28-18)8-7-13-15(16)10-5-3-4-6-11(10)17(26-13)12-9-25-29-19(12)21(22,23)24/h7-9H,3-6H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyXIYTWVFSTLVHEO-UHFFFAOYSA-N
XLogP4.10
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide?
The IUPAC name of N,N-dimethyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide (CID 155151709) is N,N-dimethyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide?
The canonical SMILES for N,N-dimethyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide is CN(C)C(=O)c1n[nH]c2ccc3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4.
What is the InChIKey of N,N-dimethyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide?
The InChIKey is XIYTWVFSTLVHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-30(2)20(31)18-16-14(27-28-18)8-7-13-15(16)10-5-3-4-6-11(10)17(26-13)12-9-25-29-19(12)21(22,23)24/h7-9H,3-6H2,1-2H3,(H,25,29)(H,27,28).
What are the key properties of N,N-dimethyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide?
N,N-dimethyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide has a molecular weight of 428.42 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide is sourced from PubChem (CID 155151709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).