N-benzyl-N-methyl-7-(1H-pyrazol-4-yl)-2-[[3-(trifluoromethyl)anilino]methyl]pyrazolo[1,5-a]pyrimidin-5-amine

C25H22F3N7 — CID 166964438

IUPACN-benzyl-N-methyl-7-(1H-pyrazol-4-yl)-2-[[3-(trifluoromethyl)anilino]methyl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCN(Cc1ccccc1)c1cc(-c2cn[nH]c2)n2nc(CNc3cccc(C(F)(F)F)c3)cc2n1
InChIInChI=1S/C25H22F3N7/c1-34(16-17-6-3-2-4-7-17)23-12-22(18-13-30-31-14-18)35-24(32-23)11-21(33-35)15-29-20-9-5-8-19(10-20)25(26,27)28/h2-14,29H,15-16H2,1H3,(H,30,31)
InChIKeyZVKNFQDVMQMINK-UHFFFAOYSA-N
MW477.49 g/mol
LogP5.39
Rot. Bonds7

About N-benzyl-N-methyl-7-(1H-pyrazol-4-yl)-2-[[3-(trifluoromethyl)anilino]methyl]pyrazolo[1,5-a]pyrimidin-5-amine

N-benzyl-N-methyl-7-(1H-pyrazol-4-yl)-2-[[3-(trifluoromethyl)anilino]methyl]pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 166964438) has the molecular formula C25H22F3N7 and a molecular weight of 477.49 g/mol. Its IUPAC name is N-benzyl-N-methyl-7-(1H-pyrazol-4-yl)-2-[[3-(trifluoromethyl)anilino]methyl]pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-benzyl-N-methyl-7-(1H-pyrazol-4-yl)-2-[[3-(trifluoromethyl)anilino]methyl]pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID166964438
Molecular FormulaC25H22F3N7
Molecular Weight477.49 g/mol
Exact Mass477.19
IUPAC NameN-benzyl-N-methyl-7-(1H-pyrazol-4-yl)-2-[[3-(trifluoromethyl)anilino]methyl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCN(Cc1ccccc1)c1cc(-c2cn[nH]c2)n2nc(CNc3cccc(C(F)(F)F)c3)cc2n1
InChIInChI=1S/C25H22F3N7/c1-34(16-17-6-3-2-4-7-17)23-12-22(18-13-30-31-14-18)35-24(32-23)11-21(33-35)15-29-20-9-5-8-19(10-20)25(26,27)28/h2-14,29H,15-16H2,1H3,(H,30,31)
InChIKeyZVKNFQDVMQMINK-UHFFFAOYSA-N
XLogP5.39
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-7-(1H-pyrazol-4-yl)-2-[[3-(trifluoromethyl)anilino]methyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-benzyl-N-methyl-7-(1H-pyrazol-4-yl)-2-[[3-(trifluoromethyl)anilino]methyl]pyrazolo[1,5-a]pyrimidin-5-amine (CID 166964438) is N-benzyl-N-methyl-7-(1H-pyrazol-4-yl)-2-[[3-(trifluoromethyl)anilino]methyl]pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-benzyl-N-methyl-7-(1H-pyrazol-4-yl)-2-[[3-(trifluoromethyl)anilino]methyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-benzyl-N-methyl-7-(1H-pyrazol-4-yl)-2-[[3-(trifluoromethyl)anilino]methyl]pyrazolo[1,5-a]pyrimidin-5-amine is CN(Cc1ccccc1)c1cc(-c2cn[nH]c2)n2nc(CNc3cccc(C(F)(F)F)c3)cc2n1.
What is the InChIKey of N-benzyl-N-methyl-7-(1H-pyrazol-4-yl)-2-[[3-(trifluoromethyl)anilino]methyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is ZVKNFQDVMQMINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7/c1-34(16-17-6-3-2-4-7-17)23-12-22(18-13-30-31-14-18)35-24(32-23)11-21(33-35)15-29-20-9-5-8-19(10-20)25(26,27)28/h2-14,29H,15-16H2,1H3,(H,30,31).
What are the key properties of N-benzyl-N-methyl-7-(1H-pyrazol-4-yl)-2-[[3-(trifluoromethyl)anilino]methyl]pyrazolo[1,5-a]pyrimidin-5-amine?
N-benzyl-N-methyl-7-(1H-pyrazol-4-yl)-2-[[3-(trifluoromethyl)anilino]methyl]pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 477.49 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-7-(1H-pyrazol-4-yl)-2-[[3-(trifluoromethyl)anilino]methyl]pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 166964438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).