3-cyano-4-methoxy-N-[4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide

C22H16F3N5O3 — CID 170712845

IUPAC3-cyano-4-methoxy-N-[4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)CC3)cc1C#N
InChIInChI=1S/C22H16F3N5O3/c1-33-18-7-2-13(10-14(18)11-26)20(31)28-17-12-27-30-9-8-29(21(32)19(17)30)16-5-3-15(4-6-16)22(23,24)25/h2-7,10,12H,8-9H2,1H3,(H,28,31)
InChIKeyQWWYFAAXCQIMFU-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.69
Rot. Bonds4

About 3-cyano-4-methoxy-N-[4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide

3-cyano-4-methoxy-N-[4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide (PubChem CID 170712845) has the molecular formula C22H16F3N5O3 and a molecular weight of 455.40 g/mol. Its IUPAC name is 3-cyano-4-methoxy-N-[4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide.

Molecular Properties

Compound Name3-cyano-4-methoxy-N-[4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
PubChem CID170712845
Molecular FormulaC22H16F3N5O3
Molecular Weight455.40 g/mol
Exact Mass455.12
IUPAC Name3-cyano-4-methoxy-N-[4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)CC3)cc1C#N
InChIInChI=1S/C22H16F3N5O3/c1-33-18-7-2-13(10-14(18)11-26)20(31)28-17-12-27-30-9-8-29(21(32)19(17)30)16-5-3-15(4-6-16)22(23,24)25/h2-7,10,12H,8-9H2,1H3,(H,28,31)
InChIKeyQWWYFAAXCQIMFU-UHFFFAOYSA-N
XLogP3.69
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[4-[(4-chlorophenyl)-difluoromethyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide;N,N-dimethylacetamide
CID 177169121
3-cyano-4-methoxy-N-[(6S)-6-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 170712755
3-cyano-N-[5-[4-[difluoro-[2-(methylamino)-4-pyridinyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide;ethane
CID 170713665
3-cyano-N-[(6R,7R)-6,7-dimethyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide
CID 170713333
3-cyano-N-[5-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide
CID 174162883
3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 174202647
3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(3,3,3-trifluoropropyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 174162902
N-[5-[4-[difluoro-(4-methylphenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-ethynyl-4-methoxybenzamide;ethane;propan-2-one;N,N,3,7-tetramethylnonan-5-amine
CID 177169140
3-fluoro-4-methoxy-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 118693738
3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-[2-(trifluoromethoxy)ethoxy]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 174162829
3-cyano-4-methoxy-N-[6-methyl-4-oxo-5-[4-(3,3,3-trifluoropropoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 174163057
N-[5-[4-[(4-chlorophenyl)-difluoromethyl]phenyl]-7-[[methyl(methylsulfinyl)amino]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide
CID 177169200

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-methoxy-N-[4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?
The IUPAC name of 3-cyano-4-methoxy-N-[4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide (CID 170712845) is 3-cyano-4-methoxy-N-[4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide.
What is the SMILES notation for 3-cyano-4-methoxy-N-[4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?
The canonical SMILES for 3-cyano-4-methoxy-N-[4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide is COc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)CC3)cc1C#N.
What is the InChIKey of 3-cyano-4-methoxy-N-[4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?
The InChIKey is QWWYFAAXCQIMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3/c1-33-18-7-2-13(10-14(18)11-26)20(31)28-17-12-27-30-9-8-29(21(32)19(17)30)16-5-3-15(4-6-16)22(23,24)25/h2-7,10,12H,8-9H2,1H3,(H,28,31).
What are the key properties of 3-cyano-4-methoxy-N-[4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?
3-cyano-4-methoxy-N-[4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide has a molecular weight of 455.40 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-methoxy-N-[4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide is sourced from PubChem (CID 170712845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).