5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid

C23H16F3N5O3 — CID 139392520

IUPAC5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCn2ncc(C(=O)O)c2C1=O
InChIInChI=1S/C23H16F3N5O3/c1-12-8-13(20-27-10-14-9-15(23(24,25)26)3-4-17(14)29-20)2-5-18(12)30-6-7-31-19(21(30)32)16(11-28-31)22(33)34/h2-5,8-11H,6-7H2,1H3,(H,33,34)
InChIKeyCLFUSSMZYHJWLB-UHFFFAOYSA-N
MW467.41 g/mol
LogP4.18
Rot. Bonds3

About 5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid

5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid (PubChem CID 139392520) has the molecular formula C23H16F3N5O3 and a molecular weight of 467.41 g/mol. Its IUPAC name is 5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
PubChem CID139392520
Molecular FormulaC23H16F3N5O3
Molecular Weight467.41 g/mol
Exact Mass467.12
IUPAC Name5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCn2ncc(C(=O)O)c2C1=O
InChIInChI=1S/C23H16F3N5O3/c1-12-8-13(20-27-10-14-9-15(23(24,25)26)3-4-17(14)29-20)2-5-18(12)30-6-7-31-19(21(30)32)16(11-28-31)22(33)34/h2-5,8-11H,6-7H2,1H3,(H,33,34)
InChIKeyCLFUSSMZYHJWLB-UHFFFAOYSA-N
XLogP4.18
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(2S)-1-hydroxypropan-2-yl]amino]-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 139391974
2-(2-hydroxypropan-2-yl)-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 139392116
5-[5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]imidazolidine-2,4-dione
CID 139392218
2-(2-hydroxyethoxy)-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 139392026
2-[(4,4-difluoropiperidin-1-yl)methyl]-3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 139392340
7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-1-(oxan-2-yl)-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
CID 139392351
N,N'-diamino-2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-1-yl]ethanimidamide
CID 139408379
2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]aniline
CID 137425224
tert-butyl 2-[7-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-2-yl]acetate
CID 139392292
methyl-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]carbamic acid
CID 137425160
5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one
CID 150786824
1-methyl-7-[2-methyl-4-[6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]-8-oxo-5,6-dihydropyrazolo[3,4-f][1,4]oxazepine-3-carboxylic acid
CID 139392260

Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The IUPAC name of 5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid (CID 139392520) is 5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid.
What is the SMILES notation for 5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The canonical SMILES for 5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCn2ncc(C(=O)O)c2C1=O.
What is the InChIKey of 5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The InChIKey is CLFUSSMZYHJWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O3/c1-12-8-13(20-27-10-14-9-15(23(24,25)26)3-4-17(14)29-20)2-5-18(12)30-6-7-31-19(21(30)32)16(11-28-31)22(33)34/h2-5,8-11H,6-7H2,1H3,(H,33,34).
What are the key properties of 5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid?
5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid has a molecular weight of 467.41 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylic acid is sourced from PubChem (CID 139392520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).