N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

C20H20F3N5O2 — CID 134286405

IUPACN-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESO=C(NC1CCC(c2n[nH]c(=O)c3ccccc23)CC1)c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)11-28-10-9-16(27-28)19(30)24-13-7-5-12(6-8-13)17-14-3-1-2-4-15(14)18(29)26-25-17/h1-4,9-10,12-13H,5-8,11H2,(H,24,30)(H,26,29)
InChIKeyRNPUWXNUIIQARO-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.14
Rot. Bonds4

About N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (PubChem CID 134286405) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
PubChem CID134286405
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC NameN-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESO=C(NC1CCC(c2n[nH]c(=O)c3ccccc23)CC1)c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)11-28-10-9-16(27-28)19(30)24-13-7-5-12(6-8-13)17-14-3-1-2-4-15(14)18(29)26-25-17/h1-4,9-10,12-13H,5-8,11H2,(H,24,30)(H,26,29)
InChIKeyRNPUWXNUIIQARO-UHFFFAOYSA-N
XLogP3.14
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-7-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 134286565
5-chloro-6-oxo-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1H-pyridine-3-carboxamide
CID 134286643
6-fluoro-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 134286586
7-(difluoromethoxy)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 134286661
7-methylsulfonyl-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 134286679
7-(2-methyl-1,3-thiazol-5-yl)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 134578463
N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-2-carboxamide
CID 118673656
6-chloro-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 134286552
4-ethoxy-5-oxo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxamide
CID 118673747
4-cyclopentyl-2H-phthalazin-1-one
CID 852172
3-methyl-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-4-(1H-pyrazol-4-yl)benzamide
CID 134286476
2-methoxy-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-4-(1H-pyrazol-4-yl)benzamide
CID 134286776

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (CID 134286405) is N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is O=C(NC1CCC(c2n[nH]c(=O)c3ccccc23)CC1)c1ccn(CC(F)(F)F)n1.
What is the InChIKey of N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The InChIKey is RNPUWXNUIIQARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c21-20(22,23)11-28-10-9-16(27-28)19(30)24-13-7-5-12(6-8-13)17-14-3-1-2-4-15(14)18(29)26-25-17/h1-4,9-10,12-13H,5-8,11H2,(H,24,30)(H,26,29).
What are the key properties of N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 134286405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).