1-benzyl-3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine

C18H19F2N7 — CID 142790426

IUPAC1-benzyl-3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine
SMILESCc1nn(CC(F)F)cc1C1=C2N=CN(N)C=C2N(Cc2ccccc2)N1
InChIInChI=1S/C18H19F2N7/c1-12-14(8-26(23-12)10-16(19)20)17-18-15(9-25(21)11-22-18)27(24-17)7-13-5-3-2-4-6-13/h2-6,8-9,11,16,24H,7,10,21H2,1H3
InChIKeyYTKJOWIFVVXXCJ-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.20
Rot. Bonds5

About 1-benzyl-3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine

1-benzyl-3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine (PubChem CID 142790426) has the molecular formula C18H19F2N7 and a molecular weight of 371.40 g/mol. Its IUPAC name is 1-benzyl-3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-benzyl-3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine
PubChem CID142790426
Molecular FormulaC18H19F2N7
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Name1-benzyl-3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine
SMILESCc1nn(CC(F)F)cc1C1=C2N=CN(N)C=C2N(Cc2ccccc2)N1
InChIInChI=1S/C18H19F2N7/c1-12-14(8-26(23-12)10-16(19)20)17-18-15(9-25(21)11-22-18)27(24-17)7-13-5-3-2-4-6-13/h2-6,8-9,11,16,24H,7,10,21H2,1H3
InChIKeyYTKJOWIFVVXXCJ-UHFFFAOYSA-N
XLogP2.20
TPSA74.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-methyl-4-[(3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)methyl]-1H-pyrazole
CID 2986538
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1-methylpyrazol-3-yl)aniline
CID 9816515
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-methylpyrazol-3-yl)aniline
CID 9837963
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-ethylpyrazol-3-yl)aniline
CID 9838294
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1-ethylpyrazol-3-yl)aniline
CID 10221066
N-(1-Imidazoline-2-ylmethyl)-2-[1-(2,2,2-trifluoroethyl)-1H-pyrazole-5-yl]aniline
CID 22493344
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-propylpyrazol-3-yl)aniline
CID 44271931
4-benzyl-5-[(3-methyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole-3-thiol
CID 4610881
US10155727, Example 44
CID 118864198
US10155727, Example 41
CID 118864287
US10155727, Example 40
CID 118864296
US10155727, Example 93
CID 118864321

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine?
The IUPAC name of 1-benzyl-3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine (CID 142790426) is 1-benzyl-3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine.
What is the SMILES notation for 1-benzyl-3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine?
The canonical SMILES for 1-benzyl-3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine is Cc1nn(CC(F)F)cc1C1=C2N=CN(N)C=C2N(Cc2ccccc2)N1.
What is the InChIKey of 1-benzyl-3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine?
The InChIKey is YTKJOWIFVVXXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N7/c1-12-14(8-26(23-12)10-16(19)20)17-18-15(9-25(21)11-22-18)27(24-17)7-13-5-3-2-4-6-13/h2-6,8-9,11,16,24H,7,10,21H2,1H3.
What are the key properties of 1-benzyl-3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine?
1-benzyl-3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine has a molecular weight of 371.40 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-2H-pyrazolo[4,3-d]pyrimidin-6-amine is sourced from PubChem (CID 142790426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).