N-(3-cyanophenyl)-6-methyl-4-oxo-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

C23H16F5N5O2 — CID 174204390

IUPACN-(3-cyanophenyl)-6-methyl-4-oxo-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESCC1Cn2ncc(C(=O)Nc3cccc(C#N)c3)c2C(=O)N1c1ccc(C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C23H16F5N5O2/c1-13-12-32-19(18(11-30-32)20(34)31-16-4-2-3-14(9-16)10-29)21(35)33(13)17-7-5-15(6-8-17)22(24,25)23(26,27)28/h2-9,11,13H,12H2,1H3,(H,31,34)
InChIKeyBVNNCQYHWMNNOQ-UHFFFAOYSA-N
MW489.40 g/mol
LogP4.71
Rot. Bonds4

About N-(3-cyanophenyl)-6-methyl-4-oxo-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

N-(3-cyanophenyl)-6-methyl-4-oxo-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 174204390) has the molecular formula C23H16F5N5O2 and a molecular weight of 489.40 g/mol. Its IUPAC name is N-(3-cyanophenyl)-6-methyl-4-oxo-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-6-methyl-4-oxo-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID174204390
Molecular FormulaC23H16F5N5O2
Molecular Weight489.40 g/mol
Exact Mass489.12
IUPAC NameN-(3-cyanophenyl)-6-methyl-4-oxo-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESCC1Cn2ncc(C(=O)Nc3cccc(C#N)c3)c2C(=O)N1c1ccc(C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C23H16F5N5O2/c1-13-12-32-19(18(11-30-32)20(34)31-16-4-2-3-14(9-16)10-29)21(35)33(13)17-7-5-15(6-8-17)22(24,25)23(26,27)28/h2-9,11,13H,12H2,1H3,(H,31,34)
InChIKeyBVNNCQYHWMNNOQ-UHFFFAOYSA-N
XLogP4.71
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(6S)-N-(3-cyanophenyl)-5-[4-[cyclobutyl(difluoro)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 170713139
(6S)-N-(3-cyanophenyl)-6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 170713154
N-(3-cyanophenyl)-6-methyl-4-oxo-5-[4-(trifluoromethoxy)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 174204932
(6S)-N-(3-cyanophenyl)-5-[4-[(2,2-difluorocyclopropyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 170713572
N-(4-bromo-3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 174163045
N-(3-cyanophenyl)-5-[4-(1,1-difluoropropyl)phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 170712893
N-[4-(2-aminoethoxy)-3-cyanophenyl]-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 174162885
(6S)-N-(3-cyano-4-methoxyphenyl)-6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 170713202
3-cyano-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethylamino)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 174207848
CID 174163407
CID 174163407
N-(3-cyanophenyl)-4-oxo-5-[4-[(2,2,3,3,3-pentafluoropropylamino)methyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 170712779
N-(3-cyanophenyl)-5-[4-[[3-(2,2-dimethylpropyl)cyclobutyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 170713527

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-6-methyl-4-oxo-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-6-methyl-4-oxo-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (CID 174204390) is N-(3-cyanophenyl)-6-methyl-4-oxo-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-6-methyl-4-oxo-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-6-methyl-4-oxo-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is CC1Cn2ncc(C(=O)Nc3cccc(C#N)c3)c2C(=O)N1c1ccc(C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of N-(3-cyanophenyl)-6-methyl-4-oxo-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is BVNNCQYHWMNNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N5O2/c1-13-12-32-19(18(11-30-32)20(34)31-16-4-2-3-14(9-16)10-29)21(35)33(13)17-7-5-15(6-8-17)22(24,25)23(26,27)28/h2-9,11,13H,12H2,1H3,(H,31,34).
What are the key properties of N-(3-cyanophenyl)-6-methyl-4-oxo-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?
N-(3-cyanophenyl)-6-methyl-4-oxo-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 489.40 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-6-methyl-4-oxo-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 174204390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).