3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-7-(phenylmethoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C31H26F3N5O2 — CID 139392091

IUPAC3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-7-(phenylmethoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CC(COCc2ccccc2)n2ncc(C)c2C1=O
InChIInChI=1S/C31H26F3N5O2/c1-19-12-22(29-35-15-23-13-24(31(32,33)34)9-10-26(23)37-29)8-11-27(19)38-16-25(18-41-17-21-6-4-3-5-7-21)39-28(30(38)40)20(2)14-36-39/h3-15,25H,16-18H2,1-2H3
InChIKeyFYUKTXJTSANEMT-UHFFFAOYSA-N
MW557.58 g/mol
LogP6.55
Rot. Bonds6

About 3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-7-(phenylmethoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-7-(phenylmethoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 139392091) has the molecular formula C31H26F3N5O2 and a molecular weight of 557.58 g/mol. Its IUPAC name is 3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-7-(phenylmethoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-7-(phenylmethoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID139392091
Molecular FormulaC31H26F3N5O2
Molecular Weight557.58 g/mol
Exact Mass557.20
IUPAC Name3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-7-(phenylmethoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CC(COCc2ccccc2)n2ncc(C)c2C1=O
InChIInChI=1S/C31H26F3N5O2/c1-19-12-22(29-35-15-23-13-24(31(32,33)34)9-10-26(23)37-29)8-11-27(19)38-16-25(18-41-17-21-6-4-3-5-7-21)39-28(30(38)40)20(2)14-36-39/h3-15,25H,16-18H2,1-2H3
InChIKeyFYUKTXJTSANEMT-UHFFFAOYSA-N
XLogP6.55
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-7-(phenylmethoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-7-(phenylmethoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 139392091) is 3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-7-(phenylmethoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-7-(phenylmethoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-7-(phenylmethoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CC(COCc2ccccc2)n2ncc(C)c2C1=O.
What is the InChIKey of 3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-7-(phenylmethoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is FYUKTXJTSANEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N5O2/c1-19-12-22(29-35-15-23-13-24(31(32,33)34)9-10-26(23)37-29)8-11-27(19)38-16-25(18-41-17-21-6-4-3-5-7-21)39-28(30(38)40)20(2)14-36-39/h3-15,25H,16-18H2,1-2H3.
What are the key properties of 3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-7-(phenylmethoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-7-(phenylmethoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 557.58 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-7-(phenylmethoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 139392091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).