4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine

C20H18F3N7 — CID 71488864

IUPAC4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine
SMILESCn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N7/c1-28-17(12-4-6-13(7-5-12)20(21,22)23)14(10-26-28)16-15-18(29(2)27-16)24-11-25-19(15)30-8-3-9-30/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeySHAVEYUXRBIMLA-UHFFFAOYSA-N
MW413.41 g/mol
LogP3.66
Rot. Bonds3

About 4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine

4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 71488864) has the molecular formula C20H18F3N7 and a molecular weight of 413.41 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID71488864
Molecular FormulaC20H18F3N7
Molecular Weight413.41 g/mol
Exact Mass413.16
IUPAC Name4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine
SMILESCn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N7/c1-28-17(12-4-6-13(7-5-12)20(21,22)23)14(10-26-28)16-15-18(29(2)27-16)24-11-25-19(15)30-8-3-9-30/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeySHAVEYUXRBIMLA-UHFFFAOYSA-N
XLogP3.66
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine (CID 71488864) is 4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine is Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is SHAVEYUXRBIMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7/c1-28-17(12-4-6-13(7-5-12)20(21,22)23)14(10-26-28)16-15-18(29(2)27-16)24-11-25-19(15)30-8-3-9-30/h4-7,10-11H,3,8-9H2,1-2H3.
What are the key properties of 4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine?
4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 413.41 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 71488864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).