2-[deuterio(difluoro)methoxy]-5-methyl-4-(5-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline

C14H16F2N4O — CID 167322873

IUPAC2-[deuterio(difluoro)methoxy]-5-methyl-4-(5-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline
SMILES[2H]C(F)(F)Oc1cc(-n2ncc3c2CN(C)C3)c(C)cc1N
InChIInChI=1S/C14H16F2N4O/c1-8-3-10(17)13(21-14(15)16)4-11(8)20-12-7-19(2)6-9(12)5-18-20/h3-5,14H,6-7,17H2,1-2H3/i14D
InChIKeyDMKIQPSZEKEJSA-FCFVPJCTSA-N
MW295.31 g/mol
LogP2.31
Rot. Bonds3

About 2-[deuterio(difluoro)methoxy]-5-methyl-4-(5-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline

2-[deuterio(difluoro)methoxy]-5-methyl-4-(5-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline (PubChem CID 167322873) has the molecular formula C14H16F2N4O and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-[deuterio(difluoro)methoxy]-5-methyl-4-(5-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline.

Molecular Properties

Compound Name2-[deuterio(difluoro)methoxy]-5-methyl-4-(5-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline
PubChem CID167322873
Molecular FormulaC14H16F2N4O
Molecular Weight295.31 g/mol
Exact Mass295.14
IUPAC Name2-[deuterio(difluoro)methoxy]-5-methyl-4-(5-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline
SMILES[2H]C(F)(F)Oc1cc(-n2ncc3c2CN(C)C3)c(C)cc1N
InChIInChI=1S/C14H16F2N4O/c1-8-3-10(17)13(21-14(15)16)4-11(8)20-12-7-19(2)6-9(12)5-18-20/h3-5,14H,6-7,17H2,1-2H3/i14D
InChIKeyDMKIQPSZEKEJSA-FCFVPJCTSA-N
XLogP2.31
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[deuterio(difluoro)methoxy]-5-methyl-4-(5-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline?
The IUPAC name of 2-[deuterio(difluoro)methoxy]-5-methyl-4-(5-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline (CID 167322873) is 2-[deuterio(difluoro)methoxy]-5-methyl-4-(5-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline.
What is the SMILES notation for 2-[deuterio(difluoro)methoxy]-5-methyl-4-(5-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline?
The canonical SMILES for 2-[deuterio(difluoro)methoxy]-5-methyl-4-(5-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline is [2H]C(F)(F)Oc1cc(-n2ncc3c2CN(C)C3)c(C)cc1N.
What is the InChIKey of 2-[deuterio(difluoro)methoxy]-5-methyl-4-(5-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline?
The InChIKey is DMKIQPSZEKEJSA-FCFVPJCTSA-N. The full InChI is InChI=1S/C14H16F2N4O/c1-8-3-10(17)13(21-14(15)16)4-11(8)20-12-7-19(2)6-9(12)5-18-20/h3-5,14H,6-7,17H2,1-2H3/i14D.
What are the key properties of 2-[deuterio(difluoro)methoxy]-5-methyl-4-(5-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline?
2-[deuterio(difluoro)methoxy]-5-methyl-4-(5-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline has a molecular weight of 295.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[deuterio(difluoro)methoxy]-5-methyl-4-(5-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)aniline is sourced from PubChem (CID 167322873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).