1-cyclopropylpyrazole;8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-(oxan-4-yl)pyrido[3,4-b]pyrazin-5-one

C27H27F4N5O2 — CID 166121310

IUPAC1-cyclopropylpyrazole;8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-(oxan-4-yl)pyrido[3,4-b]pyrazin-5-one
SMILESCc1nc2c(-c3ccc(C(F)(F)F)cc3F)cn(C3CCOCC3)c(=O)c2nc1C.c1cnn(C2CC2)c1
InChIInChI=1S/C21H19F4N3O2.C6H8N2/c1-11-12(2)27-19-18(26-11)16(10-28(20(19)29)14-5-7-30-8-6-14)15-4-3-13(9-17(15)22)21(23,24)25;1-4-7-8(5-1)6-2-3-6/h3-4,9-10,14H,5-8H2,1-2H3;1,4-6H,2-3H2
InChIKeyGADKTGKFWADCRN-UHFFFAOYSA-N
MW529.54 g/mol
LogP5.80
Rot. Bonds3

About 1-cyclopropylpyrazole;8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-(oxan-4-yl)pyrido[3,4-b]pyrazin-5-one

1-cyclopropylpyrazole;8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-(oxan-4-yl)pyrido[3,4-b]pyrazin-5-one (PubChem CID 166121310) has the molecular formula C27H27F4N5O2 and a molecular weight of 529.54 g/mol. Its IUPAC name is 1-cyclopropylpyrazole;8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-(oxan-4-yl)pyrido[3,4-b]pyrazin-5-one.

Molecular Properties

Compound Name1-cyclopropylpyrazole;8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-(oxan-4-yl)pyrido[3,4-b]pyrazin-5-one
PubChem CID166121310
Molecular FormulaC27H27F4N5O2
Molecular Weight529.54 g/mol
Exact Mass529.21
IUPAC Name1-cyclopropylpyrazole;8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-(oxan-4-yl)pyrido[3,4-b]pyrazin-5-one
SMILESCc1nc2c(-c3ccc(C(F)(F)F)cc3F)cn(C3CCOCC3)c(=O)c2nc1C.c1cnn(C2CC2)c1
InChIInChI=1S/C21H19F4N3O2.C6H8N2/c1-11-12(2)27-19-18(26-11)16(10-28(20(19)29)14-5-7-30-8-6-14)15-4-3-13(9-17(15)22)21(23,24)25;1-4-7-8(5-1)6-2-3-6/h3-4,9-10,14H,5-8H2,1-2H3;1,4-6H,2-3H2
InChIKeyGADKTGKFWADCRN-UHFFFAOYSA-N
XLogP5.80
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylpyrazole;8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-(oxan-4-yl)pyrido[3,4-b]pyrazin-5-one?
The IUPAC name of 1-cyclopropylpyrazole;8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-(oxan-4-yl)pyrido[3,4-b]pyrazin-5-one (CID 166121310) is 1-cyclopropylpyrazole;8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-(oxan-4-yl)pyrido[3,4-b]pyrazin-5-one.
What is the SMILES notation for 1-cyclopropylpyrazole;8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-(oxan-4-yl)pyrido[3,4-b]pyrazin-5-one?
The canonical SMILES for 1-cyclopropylpyrazole;8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-(oxan-4-yl)pyrido[3,4-b]pyrazin-5-one is Cc1nc2c(-c3ccc(C(F)(F)F)cc3F)cn(C3CCOCC3)c(=O)c2nc1C.c1cnn(C2CC2)c1.
What is the InChIKey of 1-cyclopropylpyrazole;8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-(oxan-4-yl)pyrido[3,4-b]pyrazin-5-one?
The InChIKey is GADKTGKFWADCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O2.C6H8N2/c1-11-12(2)27-19-18(26-11)16(10-28(20(19)29)14-5-7-30-8-6-14)15-4-3-13(9-17(15)22)21(23,24)25;1-4-7-8(5-1)6-2-3-6/h3-4,9-10,14H,5-8H2,1-2H3;1,4-6H,2-3H2.
What are the key properties of 1-cyclopropylpyrazole;8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-(oxan-4-yl)pyrido[3,4-b]pyrazin-5-one?
1-cyclopropylpyrazole;8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-(oxan-4-yl)pyrido[3,4-b]pyrazin-5-one has a molecular weight of 529.54 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylpyrazole;8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-(oxan-4-yl)pyrido[3,4-b]pyrazin-5-one is sourced from PubChem (CID 166121310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).